cas号： 84625-61-6 ，名称：伊曲康唑的性质/作用/用途-化学加百科

伊曲康唑

伊曲康唑基本信息
CAS号	84625-61-6	分子式	C35H38Cl2N8O4
分子量	705.63300	精确质量	704.23900
PSA	104.70000	LogP	5.70730

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等价的CAS号：

84604-65-9,84625-61-6

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基本信息制备方法与用途物化性质安全信息合成路线毒性 MSDS 海关数据结构与计算数据上下游

基本信息展开↓

CAS号：: 84625-61-6
3D弹球模型：: 立即前往扯扯看
分子式：: C35H38Cl2N8O4
分子量：: 705.63300
中文名称：: 伊曲康唑
英文名称：: itraconazole
中文别名：: 伊曲康唑;
4-[4-[4-[4-[[cis-2-(2,4-二氯苯基)-2-(1H-1,2,4-三唑-1-基甲基)-1,3-二氧戊环-4-基]甲氧基]苯基]哌嗪-1-基]苯基]-2-[(1RS)-1-甲基丙基]-1,2,4-三唑-3-酮;
依他康唑;
斯皮仁诺;
亚特那唑;
4-[4-[4-[4-[[2-(2,4-二氯苯基)-2-(1H-1,2,4-三唑-1-基甲基)-1,3-二氧戊环-4-基]甲氧基]苯基]-1-哌嗪基]苯基]-2,4-二氢-2-(1-甲基丙基)-3H-1,2,4-三唑-3-酮
英文别名：: itraconazole;
Itraconazole
精确分子量/精确质量：: 704.23900
极性分子表面积/PSA：: 104.70000
油水分配系数/LogP：: LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
贝尔斯坦号/MDL：: MFCD00870168
InChI：: InChI=1/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1

生产制备方法及用途展开↓

制备方法

从间二氯苯出发，经和酮康唑完全相似的反应可得到化合物(I)。化合物(Ⅰ)再和1-乙酰基-4-(4-羟基苯基)哌嗪缩合，接着水解脱去乙酰基，和对硝基氯苯缩合，氢化还原，氯甲酸酯酰化，然后和水合肼反应后再环合，烷基化得伊曲康唑。其中间体1-乙酰基-4-(4-羟基苯基)哌嗪可以哌嗪为原料，经下面的反应来制备。

合成制备方法

用途简介

唑类广谱抗真菌药，用于深部真菌所引起的系统感染，也可用于念珠菌病和曲菌病。

用途

三唑环的咪唑类抗真菌药。通过阻止细胞色素P-450包括氧化酶和过氧化酶的激活，使14，α-甲基甾醇不能脱氢、不能转化为麦角甾醇，从而使真菌的生长增殖受到抑制，有强的亲脂性，可穿过生物膜，抑制膜与真菌的结合。其抗菌谱和酮康唑相似。对表浅性真菌病如阴道和口腔念珠菌病、皮肤霉菌病等有效，并可望成为深层真菌感染病如隐球菌性脑炎(艾滋病人)的高效安全的药物。用于敏感真菌所引起的外阴阴道念珠菌病，花斑糠疹及皮肤真菌病。

物化性质展开↓

外观与性状：
灰白色结晶固体

密度：
1.4 g/cm3

熔点：
166°C

沸点：
850ºC at 760 mmHg

闪点：
467.9ºC

其它信息：

1.性状：从甲苯中结晶
2.熔点（ºC）：166.2
3.溶解性：几乎不溶于水和稀酸溶液。

安全信息展开↓

海关代码：
2934999090

WGK_Germany：
3
德国有关水污染物质的分类清单

危险类别码：
R36/37/38

安全说明：
S22-S26-S36

RTECS号：
XZ5481000

安全标志：
S22:不要吸入粉尘。
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。

危险标志：
Xi:Irritant

合成路线查看所有的合成路线

78-76-2

2-溴丁烷

+

89848-41-9

N-Desalkyl Itraconazole

→

~46%

84625-61-6

伊曲康唑

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XZ5481000

CHEMICAL NAME :
3H-1,2,4-Triazol-3-one, 4-(4-(4-(4-((2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triaz ol-1-ylmethyl)- 1,3-dioxolan-4-yl)methoxy)phenyl)-1-piperazinyl)pheny l)-2,4-dihydro-2-(1-m ethylpropyl)-

CAS REGISTRY NUMBER :
84625-61-6

LAST UPDATED :
199612

DATA ITEMS CITED :
14

MOLECULAR FORMULA :
C35-H38-Cl2-N8-O4

MOLECULAR WEIGHT :
705.71
HEALTH HAZARD DATA
ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :
Oral

SPECIES OBSERVED :
Human - woman

DOSE/DURATION :
32 mg/kg/8D-I

TOXIC EFFECTS :
Skin and Appendages - hair

REFERENCE :
BMJOAE British Medical Journal. (British Medical Assoc., BMA House, Tavistock Sq., London WC1H 9JR, UK) V.1- 1857- Volume(issue)/page/year: 293,822,1986

TYPE OF TEST :
TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :
Oral

SPECIES OBSERVED :
Human - woman

DOSE/DURATION :
140 mg/kg/5W-I

TOXIC EFFECTS :
Liver - jaundice, other or unclassified Liver - liver function tests impaired Skin and Appendages - dermatitis, other (after systemic exposure)

REFERENCE :
LANCAO Lancet. (7 Adam St., London WC2N 6AD, UK) V.1- 1823- Volume(issue)/page/year: 340,251,1992

TYPE OF TEST :
TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :
Oral

SPECIES OBSERVED :
Human - man

DOSE/DURATION :
240 mg/kg/6W-I

TOXIC EFFECTS :
Liver - jaundice, other or unclassified Liver - liver function tests impaired

REFERENCE :
LANCAO Lancet. (7 Adam St., London WC2N 6AD, UK) V.1- 1823- Volume(issue)/page/year: 340,251,1992

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :
Oral

SPECIES OBSERVED :
Rodent - rat

DOSE/DURATION :
>320 mg/kg

TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value

REFERENCE :
RINDDG Reviews of Infectious Diseases. (University of Chicago Press, Journals Division, POB 37005, Chicago, IL. 60637) V.1- 1979- Volume(issue)/page/year: 9(Suppl 1),S43,1987

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :
Intravenous

SPECIES OBSERVED :
Rodent - rat

DOSE/DURATION :
40 mg/kg

TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value

REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 25,381,1991

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :
Oral

SPECIES OBSERVED :
Rodent - mouse

DOSE/DURATION :
>320 mg/kg

TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value

REFERENCE :
RINDDG Reviews of Infectious Diseases. (University of Chicago Press, Journals Division, POB 37005, Chicago, IL. 60637) V.1- 1979- Volume(issue)/page/year: 9(Suppl 1),S43,1987

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :
Intravenous

SPECIES OBSERVED :
Rodent - mouse

DOSE/DURATION :
46400 ug/kg

TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value

REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 25,381,1991

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :
Oral

SPECIES OBSERVED :
Mammal - dog

DOSE/DURATION :
>200 mg/kg

TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value

REFERENCE :
RINDDG Reviews of Infectious Diseases. (University of Chicago Press, Journals Division, POB 37005, Chicago, IL. 60637) V.1- 1979- Volume(issue)/page/year: 9(Suppl 1),S43,1987

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :
Oral

SPECIES OBSERVED :
Rodent - guinea pig

DOSE/DURATION :
>160 mg/kg

TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value

REFERENCE :
RINDDG Reviews of Infectious Diseases. (University of Chicago Press, Journals Division, POB 37005, Chicago, IL. 60637) V.1- 1979- Volume(issue)/page/year: 9(Suppl 1),S43,1987 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :
TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :
Oral

SPECIES OBSERVED :
Rodent - rat

DOSE/DURATION :
29120 mg/kg/1Y-I

TOXIC EFFECTS :
Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Biochemical - Metabolism (Intermediary) - lipids including transport Related to Chronic Data - death

REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 25,381,1991

TYPE OF TEST :
TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :
Oral

SPECIES OBSERVED :
Rodent - rat

DOSE/DURATION :
14560 mg/kg/13W-I

TOXIC EFFECTS :
Endocrine - changes in adrenal weight Related to Chronic Data - death Related to Chronic Data - changes in ovarian weight

REFERENCE :
RINDDG Reviews of Infectious Diseases. (University of Chicago Press, Journals Division, POB 37005, Chicago, IL. 60637) V.1- 1979- Volume(issue)/page/year: 9(suppl 1),S43,1987

TYPE OF TEST :
TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :
Oral

SPECIES OBSERVED :
Mammal - dog

DOSE/DURATION :
7280 mg/kg/91D-C

TOXIC EFFECTS :
Liver - other changes Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - transaminases

REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 25,381,1991

TYPE OF TEST :
TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :
Oral

SPECIES OBSERVED :
Mammal - dog

DOSE/DURATION :
29120 mg/kg/1Y-I

TOXIC EFFECTS :
Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Nutritional and Gross Metabolic - changes in calcium Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - transaminases

REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 25,381,1991 ** REPRODUCTIVE DATA **

TYPE OF TEST :
TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :
Oral

DOSE :
1760 mg/kg

SEX/DURATION :
female 8-18 day(s) after conception

TOXIC EFFECTS :
Reproductive - Maternal Effects - other effects Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)

REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 25,381,1991

毒理学数据：

急性毒性LD₅₀(14天)小鼠，大鼠，狗(mg/kg)：＞320，＞320，＞200口服。

MSDS 展开↓

  Itraconazole      Revision number: 5
  SAFETY DATA SHEET

Section 1. IDENTIFICATION
  Product name:        Itraconazole

  Revision number:        5

Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS        Not classified
  HEALTH HAZARDS
  Acute toxicity (Oral)        Category 4
    Category 2
  Skin corrosion/irritation
  Serious eye damage/eye irritation        Category 2A
    Not classified
  ENVIRONMENTAL HAZARDS
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
  Signal word        Warning
  Hazard statements        Harmful if swallowed
    Causes skin irritation
    Causes serious eye irritation
  Precautionary statements:
    Do not eat, drink or smoke when using this product.
  [Prevention]
    Wash hands thoroughly after handling.
    Wear protective gloves/eye protection/face protection.
  [Response]        IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell.
    Rinse mouth.
    IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
    if present and easy to do. Continue rinsing.
    If eye irritation persists: Get medical advice/attention.
    IF ON SKIN: Gently wash with plenty of soap and water.
    If skin irritation occurs: Get medical advice/attention.
    Take off contaminated clothing and wash before reuse.
  [Disposal]        Dispose of contents/container through a waste management company authorized by
    the local government.

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance
  Components:        Itraconazole
    >98.0%(LC)(T)
  Percent:
  CAS Number:        84625-61-6
  Itraconazole

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Chemical Formula:        C35H38Cl2N8O4

Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.
    Get medical advice/attention if you feel unwell.
  Skin contact:        Remove/Take off immediately all contaminated clothing. Gently wash with plenty of
    soap and water. If skin irritation or rash occurs: Get medical advice/attention.
  Eye contact:        Rinse cautiously with water for several minutes. Remove contact lenses, if present
    and easy to do. Continue rinsing. If eye irritation persists: Get medical
    advice/attention.
    Call a POISON CENTER or doctor/physician if you feel unwell. Rinse mouth.
  Ingestion:
  Protection of first-aiders:        A rescuer should wear personal protective equipment, such as rubber gloves and air-
    tight goggles.

Section 5. FIRE-FIGHTING MEASURES
    Dry chemical, foam, water spray, carbon dioxide.
  Suitable extinguishing
  media:
  Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
  from the chemical:        generate poisonous fume.
  Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
    method according to the surrounding situation is used. Uninvolved persons should
    evacuate to a safe place. In case of fire in the surroundings: Remove movable
    containers if safe to do so.
  Special protective        When extinguishing fire, be sure to wear personal protective equipment.
  equipment for firefighters:

Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions,        Use personal protective equipment. Keep people away from and upwind of spill/leak.
  protective equipment and Entry to non-involved personnel should be controlled around the leakage area by
  emergency procedures: roping off, etc.
  Environmental precautions: Prevent product from entering drains.
  Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it.
  containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with
  up: appropriate laws and regulations.

Section 7. HANDLING AND STORAGE
  Precautions for safe handling
  Technical measures:        Handling is performed in a well ventilated place. Wear suitable protective equipment.
    Prevent dispersion of dust. Wash hands and face thoroughly after handling.
    Use a local exhaust if dust or aerosol will be generated.
  Advice on safe handling: Avoid contact with skin, eyes and clothing.
  Conditions for safe storage, including any
  incompatibilities
  Storage conditions:        Keep container tightly closed. Store in a refrigerator.
    Store away from incompatible materials such as oxidizing agents.
    Heat-sensitive
  Packaging material:        Comply with laws.

Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
    Install a closed system or local exhaust as possible so that workers should not be
  Engineering controls:
    exposed directly. Also install safety shower and eye bath.
  Personal protective equipment
  Respiratory protection: Dust respirator. Follow local and national regulations.
  Hand protection:        Protective gloves.
  Eye protection:        Safety glasses. A face-shield, if the situation requires.
  Skin and body protection: Protective clothing. Protective boots, if the situation requires.
  Itraconazole

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Solid
    Crystal- Powder
  Form:
  Colour:        White - Very pale yellow
    No data available
  Odour:
  pH: No data available
  Melting point/freezing point:169°C
  Boiling point/range:        No data available
    No data available
  Flash point:
  Flammability or explosive
  limits:
  Lower:        No data available
    No data available
  Upper:
  Relative density:        No data available
  Solubility(ies):
  [Water]        No data available
    No data available
  [Other solvents]

Section 10. STABILITY AND REACTIVITY
  Chemical stability:        Stable under proper conditions.
  Possibility of hazardous No special reactivity has been reported.
  reactions:
  Incompatible materials: Oxidizing agents
  Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx), Hydrogen chloride
  products:

Section 11. TOXICOLOGICAL INFORMATION
    orl-rat LD50:>320 mg/kg
  Acute Toxicity:
    ivn-rat LD50:40 mg/kg
  Skin corrosion/irritation: No data available
  Serious eye        No data available
  damage/irritation:
  Germ cell mutagenicity: No data available
  Carcinogenicity:
  IARC =        No data available
    No data available
  NTP =
  Reproductive toxicity:        No data available
    XZ5481000
  RTECS Number:

Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
  Fish:        No data available
  Crustacea:        No data available
  Algae:        No data available
  Persistence / degradability: No data available
  Bioaccumulative        No data available
  potential(BCF):
  Mobility in soil
  Log Pow:        No data available
  Soil adsorption (Koc):        No data available
  Henry's Law        No data available
  constant(PaM3/mol):
  Itraconazole

Section 13. DISPOSAL CONSIDERATIONS
    Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material
    with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system.
    Observe all federal, state and local regulations when disposing of the substance.

Section 14. TRANSPORT INFORMATION
  Hazards Class:        Does not correspond to the classification standard of the United Nations
  UN-No:        Not listed

Section 15. REGULATORY INFORMATION
  Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
  and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
    loading and unloading were prescribed.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2934999090

概述：

2934999090. 其他杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%

申报要素：

品名, 成分含量, 用途

摘要/Summary：

2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

分子结构与计算化学数据展开↓

分子结构数据

1、摩尔折射率：189.33
2、摩尔体积（cm³/mol）：502.0
3、等张比容（90.2K）：1372.7
4、表面张力（dyne/cm）：55.9
5、极化率（10-24cm3）：75.05

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78-76-2

2-溴丁烷

伊曲康唑

等价的CAS号：

基本信息 展开↓

生产制备方法及用途展开↓

制备方法

合成制备方法

用途简介

用途

物化性质展开↓

安全信息展开↓

合成路线查看所有的合成路线

毒理性展开↓

CHEMICAL IDENTIFICATION

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

MSDS 展开↓

海关数据查看详细

中国海关编码：2934999090

分子结构与计算化学数据展开↓

分子结构数据

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基本信息展开↓