咪喹莫特

咪喹莫特 基本信息
CAS号 99011-02-6 分子式 C14H16N4
分子量 240.30400 精确质量 　240.13700
PSA 　56.73000 LogP 　3.40390
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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 化学图谱 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
99011-02-6
分子式：
C14H16N4
分子量：
240.30400
中文名称：
咪喹莫特
英文名称：
imiquimod
中文别名：
咪喹莫特;
1-异丁基-1H-咪唑[4.5-C]喹啉-4-胺基;
1-异丁基-4-氨基-1H-咪唑并[4,5-C]喹啉;
1-(2-甲基丙基)-4-氨基-1H-咪唑并[4,5-c]喹啉
英文别名：
imiquimod;
Imiquimod;
ALDARA
精确分子量/精确质量：
240.13700
极性分子表面积/PSA：
56.73000
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：
MFCD00866946
PubChem：
24724516
InChI：
InChI=1/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)

生产制备方法及用途展开↓

制备方法

4-羟基-2-(1H)-喹啉酮和冰乙酸混合,冷却后,滴加发烟硝酸。将反应液倒入到冰中,搅拌。过滤,滤饼水洗至近中性,干燥,二甲基甲酰胺重结晶,得3-硝基-4-羟基-2-(1H)-喹啉酮。将其和三氯氧磷混合,滴加吡啶反应,倒入到冰中,该混合液用氯仿提取,提取液用水和盐水洗、干燥、过滤、浓缩至固体析出。过滤,干燥,氯仿重结晶,得3-硝基-2,4-二氯喹啉。将其溶于乙醇,加入三乙胺,滴加异丁胺,反应完毕后,反应液倒入冰水中,搅拌2h。过滤,干燥,得2-氯-3-硝基-4-异丁氨基喹啉。将其溶于无水乙醇,加入Raney镍进行氢化反应。经过滤、乙醇重结晶,得2-氯-3-硝基-4-异丁氨基喹啉。该物质和原甲酸三乙酯反应得1-(2-甲基丙基)-4-氯-1H-咪唑并 喹啉。将其和甲氧基乙醇、氨水混合后密闭在高压釜中反应,过滤,用溶剂洗滤饼、干燥、重结晶,得咪喹莫特。

合成制备方法

4-羟基-2-(1H)-喹啉酮和冰乙酸混合，冷却后，滴加发烟硝酸。将反应液倒入到冰中，搅拌。过滤，滤饼水洗至近中性，干燥，二甲基甲酰胺重结晶，得3-硝基-4-羟基-2-(1H)-喹啉酮。将其和三氯氧磷混合，滴加吡啶反应，倒入到冰中，该混合液用氯仿提取，提取液用水和盐水洗、干燥、过滤、浓缩至固体析出。过滤，干燥，氯仿重结晶，得3-硝基-2,4-二氯喹啉。将其溶于乙醇，加入三乙胺，滴加异丁胺，反应完毕后，反应液倒入冰水中，搅拌2h。过滤，干燥，得2-氯-3-硝基-4-异丁氨基喹啉。将其溶于无水乙醇，加入Raney镍进行氢化反应。经过滤、乙醇重结晶，得2-氯-3-硝基-4-异丁氨基喹啉。该物质和原甲酸三乙酯反应得1-(2-甲基丙基)-4-氯-1H-咪唑并[4,5-c]喹啉。将其和甲氧基乙醇、氨水混合后密闭在高压釜中反应，过滤，用溶剂洗滤饼、干燥、重结晶，得咪喹莫特。

用途简介

局部用于治疗成人外生殖器和肛门的疣/尖锐湿疣。现在部份医生用于治疗皮肤癌，基底细胞癌等。

用途

咪喹莫特是全新的非核苷类异环胺类化合物，通过诱导机体产生细胞因子而发挥其抗病毒、抗肿瘤和调
节免疫的作用。该品不具有直接抗病毒活性，也不引起直接的、非特异的细胞溶解破坏作用。动物研究结果证明咪喹莫特及其类似物可能通过调节实验动物皮肤局部的炎症反应而发挥其治疗效应。在国内咪喹莫特属于国家二类新药。

物化性质展开↓

外观与性状：
白色至灰白色结晶粉末
密度：
1.28 g/cm3
熔点：
292-294°C
沸点：
456.7ºC at 760 mmHg
闪点：
230ºC
其它信息：

1.性状：白色结晶粉末。

2.熔点（ºC）：292～294

安全信息展开↓

海关代码：
2933990090
危险类别码：
R25;R36/37/38
安全说明：
S26-S45
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。
S45:出现意外或者感到不适，立刻到医生那里寻求帮助（最好带去产品容器标签）。
危险标志：
T: Toxic;Xi: Irritant;

合成路线查看所有的合成路线

  • 132206-92-9

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    ~98%

  • 99011-02-6

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  • 99011-02-6

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  • 960254-02-8

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    咪喹莫特

化学图谱

  1. 咪喹莫特质谱(MS)

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MSDS 展开↓

  Imiquimod
  SAFETY DATA SHEET
Section 1. IDENTIFICATION
  Product name:        Imiquimod    
Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS
  Acute toxicity (Oral)        Category 3    
    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        Danger    
  Hazard statements        Toxic 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: Immediately call a POISON CENTER or doctor/physician. 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.
  [Storage]        Store locked up.    
  [Disposal]        Dispose of contents/container through a waste management company authorized by    
    the local government.
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
    Imiquimod
  Components:
  Imiquimod
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Percent:        >98.0%(LC)(T)    
  CAS Number:        99011-02-6    
  Synonyms:        1-Isobutyl-1H-imidazo[4,5-c]quinolin-4-amine , 4-Amino-1-isobutyl-1H-imidazo[4,5-    
    c]quinoline
  Chemical Formula:        C14H16N4    
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.
  Ingestion:        Immediately call a POISON CENTER or doctor/physician. Rinse mouth.    
    A rescuer should wear personal protective equipment, such as rubber gloves and air-
  Protection of first-aiders:
    tight goggles.
Section 5. FIRE-FIGHTING MEASURES
  Suitable extinguishing        Dry chemical, foam, water spray, carbon dioxide.    
  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 extra personal protective equipment (P3 filter respirator for toxic particles). Keep    
  protective equipment and people away from and upwind of spill/leak. Entry to non-involved personnel should
  emergency procedures: be controlled around the leakage area by 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 closed system if possible. 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 cool and dark place.    
    Store locked up.
    Store away from incompatible materials such as oxidizing agents.
  Packaging material:        Comply with laws.    
Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
  Engineering controls:        Install a closed system or local exhaust. Also install safety shower and eye bath.    
  Personal protective equipment
  Imiquimod
Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
  Respiratory protection: Dust respirator, self-contained breathing apparatus(SCBA), supplied air respirator,
    etc. Use respirators approved under appropriate government standards and follow
    local and national regulations.
  Hand protection:        Impervious gloves.    
  Eye protection:        Safety goggles. A face-shield, if the situation requires.    
  Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires.
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
    Solid
  Physical state (20°C):
  Form:        Crystal- Powder    
  Colour:        White - Very pale yellow    
  Odour:        No data available    
  pH: No data available
  Melting point/freezing point:294°C
  Boiling point/range:        No data available    
  Flash point:        No data available    
  Flammability or explosive
  limits:
  Lower:        No data available    
  Upper:        No data available    
  Relative density:        No data available    
  Solubility(ies):
  [Water]        Very slightly soluble    
  [Other solvents]        No data available    
  Log Pow:        2.91    
Section 10. STABILITY AND REACTIVITY
    Stable under proper conditions.
  Chemical stability:
  Possibility of hazardous No special reactivity has been reported.
  reactions:
  Incompatible materials: Oxidizing agents
  Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx)
  products:
Section 11. TOXICOLOGICAL INFORMATION
  Acute Toxicity:        No data available    
  Skin corrosion/irritation: No data available
  Serious eye        No data available    
  damage/irritation:
  Germ cell mutagenicity: No data available
  Carcinogenicity:
  IARC =        No data available    
  NTP =        No data available    
  Reproductive toxicity:        No data available    
  RTECS Number:        NJ5903450    
Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
    No data available
  Fish:
  Crustacea:        No data available    
    No data available
  Algae:
  Persistence / degradability: No data available
    No data available
  Bioaccumulative
  potential(BCF):
  Mobility in soil
  Log Pow:        2.91    
  Imiquimod
Section 12. ECOLOGICAL INFORMATION
  Soil adsorption (Koc): No data available
  Henry's Law        No data available    
  constant(PaM3/mol):
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
    6.1: Toxic substance.
  Hazards Class:
  UN-No:        2811    
  Proper shipping name:        Toxic solid, organic, n.o.s.    
  Packing group:        III    
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：2933990090

概述：
2933990090. 其他仅含氮杂原子的杂环化合物. 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, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
摘要/Summary：
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. 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：71.02

2、  摩尔体积（cm3/mol）：187.7

3、  等张比容（90.2K）：496.2

4、  表面张力（dyne/cm）：48.8

5、  极化率（10-24cm3）：28.15

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