1H-Indole-5-methanesulfonamide,3-[2-(dimethylamino)ethyl]-N-methyl-
- 中文别名：舒马普坦
- 中文释义：磺马曲坦;4-苯肼-N-甲基甲烷磺;舒马曲坦杂质H;舒马曲坦 化学名;3-[2-(二甲氨基)乙基]-N-甲基-1H-吲哚-5-甲烷碘酰胺
- 英文别名：sumatriptan;
SUMATRIPTAN BASE;
IMITREX;
IMIGRAN;
Sumatriptan
- CAS No.：103628-46-2
- 分子式：
C14H21N3O2S
- 分子量：295.40
- 精确分子量：295.13500
- PSA：73.58000
- InChI：InChI=1/C14H21N3O2S/c1-15-10-20(18,19)12-4-5-14-13(8-12)11(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3
- 分子结构式：
物化性质
- 外观与性状：
- 白色至灰白色结晶粉末
- 密度：
- 1.243g/cm3
- 熔点：
- 169-171°C
- 沸点：
- 497.7ºC at 760mmHg
- 闪点：
- 265.5°C
- 水溶解性：
- 21.4 mg/mL
- 折射率：
- 1.595
- 蒸汽压：
- 9.95E-11mmHg at 25°C
- 其它信息：
1.性状：白色结晶性粉末。
2.熔点：169～171℃。
3.溶解度：易溶于水。
安全信息
- 外观与性状：
- 白色至灰白色结晶粉末
- 密度：
- 1.243g/cm3
- 熔点：
- 169-171°C
- 沸点：
- 497.7ºC at 760mmHg
- 闪点：
- 265.5°C
- 水溶解性：
- 21.4 mg/mL
- 折射率：
- 1.595
- 蒸汽压：
- 9.95E-11mmHg at 25°C
- 其它信息：
1.性状：白色结晶性粉末。
2.熔点：169～171℃。
3.溶解度：易溶于水。
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- NL9482200
- CHEMICAL NAME :
- 1H-Indole-5-methanesulfonamide, 3-(2-(dimethylamino)ethyl)-N-methyl-
- CAS REGISTRY NUMBER :
- 103628-46-2
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 11
- MOLECULAR FORMULA :
- C14-H21-N3-O2-S
- MOLECULAR WEIGHT :
- 295.44
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Human - man
- DOSE/DURATION :
- 86 mg/kg
- TOXIC EFFECTS :
- Cardiac - arrhythmias (including changes in conduction) Cardiac - EKG changes not diagnostic of specified effects
- REFERENCE :
- BMJOAE British Medical Journal. (British Medical Assoc., BMA House, Tavistock Sq., London WC1H 9JR, UK) V.1- 1857- Volume(issue)/page/year: 304,1415,1992
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Human - man
- DOSE/DURATION :
- 429 ug/kg/2W-I
- TOXIC EFFECTS :
- Behavioral - muscle weakness
- REFERENCE :
- LANCAO Lancet. (7 Adam St., London WC2N 6AD, UK) V.1- 1823- Volume(issue)/page/year: 341,1091,1993
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Human - woman
- DOSE/DURATION :
- 120 ug/kg
- TOXIC EFFECTS :
- Behavioral - muscle weakness
- REFERENCE :
- LANCAO Lancet. (7 Adam St., London WC2N 6AD, UK) V.1- 1823- Volume(issue)/page/year: 341,1091,1993
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Human - woman
- DOSE/DURATION :
- 240 ug/kg/1H-I
- TOXIC EFFECTS :
- Peripheral Nerve and Sensation - sensory change involving peripheral nerve Peripheral Nerve and Sensation - flaccid paralysis without anesthesia (usually neuromuscular blockage) Behavioral - hallucinations, distorted perceptions
- REFERENCE :
- LANCAO Lancet. (7 Adam St., London WC2N 6AD, UK) V.1- 1823- Volume(issue)/page/year: 343,1105,1994
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- >2 gm/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - lacrimation Behavioral - ataxia Skin and Appendages - dermatitis, other (after systemic exposure)
- REFERENCE :
- HETOEA Human & Experimental Toxicology. (Macmillan Press Ltd., Brunel Road, Houndmills, Basingstoke, Hampshire, RG21 2XS, UK) V.9- 1990- Volume(issue)/page/year: 14,959,1995
- TYPE OF TEST :
- LD - Lethal dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- >1 gm/kg
- TOXIC EFFECTS :
- Behavioral - tremor Lungs, Thorax, or Respiration - respiratory depression Skin and Appendages - dermatitis, other (after systemic exposure)
- REFERENCE :
- HETOEA Human & Experimental Toxicology. (Macmillan Press Ltd., Brunel Road, Houndmills, Basingstoke, Hampshire, RG21 2XS, UK) V.9- 1990- Volume(issue)/page/year: 14,959,1995
- TYPE OF TEST :
- LD - Lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- >20 mg/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - effect, not otherwise specified Lungs, Thorax, or Respiration - respiratory stimulation Skin and Appendages - dermatitis, other (after systemic exposure)
- REFERENCE :
- HETOEA Human & Experimental Toxicology. (Macmillan Press Ltd., Brunel Road, Houndmills, Basingstoke, Hampshire, RG21 2XS, UK) V.9- 1990- Volume(issue)/page/year: 14,959,1995
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- >500 mg/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - mydriasis (pupillary dilation) Behavioral - ataxia Skin and Appendages - dermatitis, other (after systemic exposure)
- REFERENCE :
- HETOEA Human & Experimental Toxicology. (Macmillan Press Ltd., Brunel Road, Houndmills, Basingstoke, Hampshire, RG21 2XS, UK) V.9- 1990- Volume(issue)/page/year: 14,959,1995
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- >100 mg/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - mydriasis (pupillary dilation) Gastrointestinal - changes in structure or function of salivary glands Skin and Appendages - dermatitis, other (after systemic exposure)
- REFERENCE :
- HETOEA Human & Experimental Toxicology. (Macmillan Press Ltd., Brunel Road, Houndmills, Basingstoke, Hampshire, RG21 2XS, UK) V.9- 1990- Volume(issue)/page/year: 14,959,1995 ** OTHER MULTIPLE DOSE TOXICITY DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 11648 mg/kg/26W-I
- TOXIC EFFECTS :
- Skin and Appendages - dermatitis, other (after systemic exposure)
- REFERENCE :
- HETOEA Human & Experimental Toxicology. (Macmillan Press Ltd., Brunel Road, Houndmills, Basingstoke, Hampshire, RG21 2XS, UK) V.9- 1990- Volume(issue)/page/year: 14,959,1995 ** TUMORIGENIC DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 146 gm/kg/2Y-I
- TOXIC EFFECTS :
- Tumorigenic - Carcinogenic by RTECS criteria Endocrine - tumors Reproductive - Tumorigenic effects - testicular tumors
- REFERENCE :
- HETOEA Human & Experimental Toxicology. (Macmillan Press Ltd., Brunel Road, Houndmills, Basingstoke, Hampshire, RG21 2XS, UK) V.9- 1990- Volume(issue)/page/year: 14,959,1995
分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：82.35
2、 摩尔体积（cm3/mol）：237.6
3、 等张比容（90.2K）：640.3
4、 表面张力（dyne/cm）：52.7
5、 极化率（10-24cm3）：32.64
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:4
4.可旋转化学键数量:6
5.互变异构体数量:无
6.拓扑分子极性表面积73.6
7.重原子数量:20
8.表面电荷:0
9.复杂度:405
10.同位素原子数量:0
11.确定原子立构中心数量:0
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
