Pseudoephedrine

Pseudoephedrine 基本信息
CAS号 90-82-4 分子式 C10H15NO
分子量 165.23200 精确质量 　165.11500
PSA 　32.26000 LogP 　1.71880
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等价的CAS号：

90-82-4,299-42-3,321-97-1,321-98-2,4125-58-0,34783-90-9,38732-95-5,53214-57-6,90-81-3
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目录
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 结构与计算数据 上下游

基本信息 展开↓

CAS号：
90-82-4
3D弹球模型：
立即前往扯扯看
分子式：
C10H15NO
分子量：
165.23200
中文名称：
Pseudoephedrine
英文名称：
pseudoephedrine
中文别名：
Pseudoephedrine;
右旋伪麻黄碱;
(1S,2S)-2-甲氨基-1-苯基丙-1-醇
英文别名：
pseudoephedrine;
(+)-(1S,2S)-2-methylamino-1-phenyl-1-propanol;
2-(Methylamino)-1-phenyl-1-Pentanone;
Pentedrone;
Pseudoephedrine;
2-methylamino-1-phenylpropanol;
2-methylamino-1-phenyl-pentan-1-one;
2-Methylamino-1-phenyl-pentan-1-on;
(+)-pseudoephedrin
精确分子量/精确质量：
165.11500
极性分子表面积/PSA：
32.26000
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：
MFCD00064256
EINECS：
202-018-6
PubChem：
24857282
BRN：
2414132
InChI：
The Key: KWGRBVOPPLSCSI-WCBMZHEXSA-N

生产制备方法及用途展开↓

用途

主要用于生化研究

物化性质展开↓

熔点：
118-120 °C
存储条件/存储方法：

密封干燥避光保存

稳定性相关：

常温常压下稳定

其它信息：

1.       性状：片状结晶

2.       密度（g/mL,25℃）：未确定

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：118-120

5.       沸点（ºC,常压）：未确定

6.       沸点（ºC,1.33kPa）：未确定

7.       折射率：未确定

8.       闪点（ºC）：未确定

9.       比旋光度（º）：52 (c=0.6, EtOH)

10.    自燃点或引燃温度（ºC）：未确定

11.    蒸气压（kpa,20ºC）：未确定

12.    饱和蒸气压（kPa,20 ºC）：未确定

13.    燃烧热（KJ/mol）：未确定

14.    临界温度（ºC）：未确定

15.    临界压力（MPa）：未确定

16.    油水（辛醇/水）分配系数的对数值：未确定

17.    爆炸上限（%,V/V）：未确定

18.    爆炸下限（%,V/V）：未确定

19.    溶解性：易溶于乙醇、乙醚，微溶于水

安全信息展开↓

危险类别码：
20/21/22-36/37/38
安全说明：
26-37/39
安全标志：
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
:

合成路线查看所有的合成路线

  • 160797-76-2

    160797-76-2

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    ~99%

  • 90-82-4

    Pseudoephedrine

  • 848618-13-3

    N,α-二甲基-Β-[[(10R)-10-(三甲基硅基)-9-硼杂双环[3.3.2]癸-9-基]氧]-(αS,ΒS)-苯乙胺

  • +

  • 78012-45-0

    [3-(trimethylsilyl)prop-2-yn-1-yl]magnesium bromide

  • →

    ~92%

  • 872359-59-6

    trimethyl(3-((1S,5S,10R)-10-(trimethylsilyl)-9-borabicyclo[3.3.2]decan-9-yl)prop-1-yn-1-yl)silane

  • +

  • 90-82-4

    Pseudoephedrine

  • 145416-68-8

    145416-68-8

  • →

    ~91%

  • 90-82-4

    Pseudoephedrine

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UL5800000
CHEMICAL NAME :
Pseudoephedrine, L-(+)-
CAS REGISTRY NUMBER :
90-82-4
LAST UPDATED :
199712
DATA ITEMS CITED :
12
MOLECULAR FORMULA :
C10-H15-N-O
MOLECULAR WEIGHT :
165.26
WISWESSER LINE NOTATION :
QYR&Y1&M1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
64 mg/kg
TOXIC EFFECTS :
Behavioral - tremor Cardiac - pulse rate increase, without fall in BP Vascular - BP elevation not characterized in autonomic section
REFERENCE :
JTCTDW Journal of Toxicology, Clinical Toxicology. (Marcel Dekker, 270 Madison Ave., New York, NY 10016) V.19- 1982- Volume(issue)/page/year: 30,109,1992
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
12 mg/kg
TOXIC EFFECTS :
Vascular - BP elevation not characterized in autonomic section Skin and Appendages - sweating
REFERENCE :
AJEMEN American Journal of Emergency Medicine. (WB Saunders, Philadelphia, PA) V.1- 1983- Volume(issue)/page/year: 4,141,1986
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - child
DOSE/DURATION :
20 mg/kg/12H-I
TOXIC EFFECTS :
Behavioral - hallucinations, distorted perceptions
REFERENCE :
AJEMEN American Journal of Emergency Medicine. (WB Saunders, Philadelphia, PA) V.1- 1983- Volume(issue)/page/year: 15,521,1997
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
660 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JPMSAE Journal of Pharmaceutical Sciences. (American Pharmaceutical Assoc., 2215 Constitution Ave., NW, Washington, DC 20037) V.50- 1961- Volume(issue)/page/year: 60,1523,1971
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
650 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
27ZIAQ "Drug Dosages in Laboratory Animals - A Handbook," Rev. ed., Barnes, C.D., and L.G. Eltherington, Berkeley, Univ. of California Press, 1973 Volume(issue)/page/year: -,225,1973
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JPMSAE Journal of Pharmaceutical Sciences. (American Pharmaceutical Assoc., 2215 Constitution Ave., NW, Washington, DC 20037) V.50- 1961- Volume(issue)/page/year: 60,1523,1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
88 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - mydriasis (pupillary dilation) Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - dyspnea
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 148,158,1965
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
125 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
27ZIAQ "Drug Dosages in Laboratory Animals - A Handbook," Rev. ed., Barnes, C.D., and L.G. Eltherington, Berkeley, Univ. of California Press, 1973 Volume(issue)/page/year: -,225,1973
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
400 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
27ZIAQ "Drug Dosages in Laboratory Animals - A Handbook," Rev. ed., Barnes, C.D., and L.G. Eltherington, Berkeley, Univ. of California Press, 1973 Volume(issue)/page/year: -,225,1973
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
85 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
27ZIAQ "Drug Dosages in Laboratory Animals - A Handbook," Rev. ed., Barnes, C.D., and L.G. Eltherington, Berkeley, Univ. of California Press, 1973 Volume(issue)/page/year: -,225,1973 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X7176 No. of Facilities: 43 (estimated) No. of Industries: 1 No. of Occupations: 2 No. of Employees: 1179 (estimated) No. of Female Employees: 538 (estimated)
毒理学数据：

1、   急性毒性：成人经口LDLo：64mg/kg

成人经口LDLo：12mg/kg

小孩经口TDLo：20mg/kg/12H-I

大鼠经口LD50：660mg/kg

大鼠皮下LDLo：650mg/kg

小鼠经口LD50：500mg/kg

小鼠静脉注射LD50：88mg/kg

狗静脉注射LDLo：125mg/kg

兔子皮下LDLo：400mg/kg

兔子静脉注射LDLo：85mg/kg

生态数据：

该物质对环境可能有危害

MSDS 展开↓

Name: (1s,2s) - (+)- Pseudoephedrine Material Safety Data Sheet
Synonym: Pseudoephedrine, Benzenemethanol, trans-Ephedrine, Isoephedrine
CAS: 90-82-4
Section 1 - Chemical Product MSDS Name: (1s,2s) - (+)- Pseudoephedrine Material Safety Data Sheet
Synonym: Pseudoephedrine, Benzenemethanol, trans-Ephedrine, Isoephedrine
SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
90-82-4 (1S,2S)-(+)-Pseudoephedrine 100% 202-018-6
Hazard Symbols: XI T
Risk Phrases: 23/24/25 36/37/38
SECTION 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Toxic by inhalation, in contact with skin and if swallowed. Irritating to eyes, respiratory system and skin. Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May be harmful if swallowed. May cause central nervous system effects and/or neurological effects.
Inhalation:
May cause respiratory tract irritation.
Chronic:
Prolonged or repeated exposure can cause psychic abnormalities such as anxiety, depression and excitability. Prolonged exposure may cause mental changes such as hallucinations, depression, psychosis, and possibly coma. Repeated or prolonged exposure may cause CNS stimulation.
SECTION 4 - FIRST AID MEASURES
Eyes:
Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower lids. Get medical aid immediately.
Skin:
Flush skin with plenty of soap and water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
Notes to Physician:
Treat symptomatically and supportively.
SECTION 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use extinguishing media most appropriate for the surrounding fire.
Autoignition Temperature: Not available.
Flash Point: Not available.
NFPA Rating: Not published.
Explosion Limits, Lower: Not available.
Upper: Not available.
SECTION 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal.
SECTION 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use only in a well ventilated area. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place.
SECTION 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low. Personal Protective Equipment
Eyes:
Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133.
Skin:
Wear appropriate gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29CFR 1910.134. Always use a NIOSH-approved respirator when necessary.
SECTION 9 - PHYSICAL AND CHEMICAL PROPERTIES
Physical State: Needles
Appearance: white
Odor: faint odor, characteristic odor
pH: Not available.
Vapor Pressure: Not available.
Vapor Density: Not available.
Evaporation Rate: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 117.00 - 118.00 deg C
Decomposition Temperature: Not available.
Solubility: slightly soluble
Specific Gravity/Density: Not available.
Molecular Formula: C10H15NO
Molecular Weight: 165.23
SECTION 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Not available.
Incompatibilities with Other Materials:
Not available.
Hazardous Decomposition Products:
Not available.
Hazardous Polymerization: Has not been reported
SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 90-82-4: UL5800000
LD50/LC50:
CAS# 90-82-4: Oral, mouse: LD50 = 500 mg/kg; Oral, rat: LD50 = 660 mg/kg.
Carcinogenicity:
(1S,2S)-(+)-Pseudoephedrine - Not listed by ACGIH, IARC, NIOSH, NTP, or OSHA. See actual entry in RTECS for complete information.
SECTION 12 - ECOLOGICAL INFORMATION For further information, contact Fisher Scientific.
SECTION 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations.
SECTION 14 - TRANSPORT INFORMATION CDG/CPL IMO Not regulated as a hazardous material. IATA Not regulated as a hazardous material. RID/ADR Not regulated as a hazardous material. Canadian TDG No information available.
SECTION 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives
Hazard Symbols: XI T
Risk Phrases:
R 23/24/25 Toxic by inhalation, in contact with skin and if swallowed. R 36/37/38 Irritating to eyes, respiratory system and skin.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes. WGK (Water Danger/Protection) CAS# 90-82-4: Canada CAS# 90-82-4 is listed on Canada's DSL/NDSL List.
WHMIS: Not available. CAS# 90-82-4 is not listed on Canada's Ingredient Disclosure List. Exposure Limits US FEDERAL TSCA CAS# 90-82-4 is listed on the TSCA inventory.
SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 8/26/1996 Revision #1 Date: 4/05/1997 The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall Fisher be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if Fisher has been advised of the possibility of such damages.
SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据展开↓

计算化学数据

1.疏水参数计算参考值（XlogP）:无

2.氢键供体数量:2

3.氢键受体数量:2

4.可旋转化学键数量:3

5.互变异构体数量:无

6.拓扑分子极性表面积32.3

7.重原子数量:12

8.表面电荷:0

9.复杂度:121

10.同位素原子数量:0

11.确定原子立构中心数量:2

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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