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103628-46-2生产厂家

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103628-46-2

103628-46-2结构式
103628-46-2结构式
  • 常用中文名:舒马曲坦
  • 常用英文名:Sumatriptan
  • CAS号:103628-46-2
  • 分子式:C14H21N3O2S
  • 分子量:295.400
  • 相关类别: 原料药 解热镇痛药 抗偏头痛药
  • 发布时间:2018-07-20 14:27:55
  • 更新时间:2024-01-02 08:14:22
  • 舒马曲普坦(GR 43175游离碱)是一种口服活性5-HT1受体激动剂,5-HT1D、5-HT1B和5-HT1A受体的Kis分别为17 nM、27 nM和100 nM。舒马曲普坦可用于偏头痛研究[1][2]。

化源商城直购

中文名 磺马曲坦
英文名 sumatriptan
中文别名 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 3-[2-(Dimethylamino)ethyl]-N-methyl-1H-indole-5-methanesulfonamide
1H-Indole-5-methanesulfonamide, 3-[2-(dimethylamino)ethyl]-N-methyl-
Sumatriptan
SUMATRIPTAN BASE
MFCD00902856
1H-Indole-5-methanesulfonamide, 3-(2-(dimethylamino)ethyl)-N-methyl-
GR 43175C
1-{3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide
IMITREX
IMIGRAN
描述 舒马曲普坦(GR 43175游离碱)是一种口服活性5-HT1受体激动剂,5-HT1D、5-HT1B和5-HT1A受体的Kis分别为17 nM、27 nM和100 nM。舒马曲普坦可用于偏头痛研究[1][2]。
相关类别
靶点

5-HT1A Receptor:100 nM (Ki)

5-HT1B Receptor:27 nM (Ki)

5-HT1D Receptor:17 nM (Ki)

参考文献

[1]. S J Peroutka, et al. Sumatriptan (GR 43175) interacts selectively with 5-HT1B and 5-HT1D binding sites. Eur J Pharmacol. 1989 Apr 12;163(1):133-6.

[2]. K L Dechant, et al. Sumatriptan. A review of its pharmacodynamic and pharmacokinetic properties, and therapeutic efficacy in the acute treatment of migraine and cluster headache. Drugs. 1992 May;43(5):776-98.

密度 1.2±0.1 g/cm3
沸点 497.7±55.0 °C at 760 mmHg
熔点 169-171°C
分子式 C14H21N3O2S
分子量 295.400
闪点 254.8±31.5 °C
精确质量 295.135437
PSA 73.58000
LogP 0.67
外观性状 白色至灰白色结晶粉末
蒸汽压 0.0±1.3 mmHg at 25°C
折射率 1.610
储存条件 2-8°C
水溶解性 21.4 mg/mL
分子结构

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

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

更多

1.性状:白色结晶性粉末。

2.熔点:169~171℃。

3.溶解度:易溶于水。

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

危害码 (欧洲) Xi
风险声明 (欧洲) R36/37/38
安全声明 (欧洲) S26-S36/37/39-S45-S28A
危险品运输编码 UN 3261 8/PG 2
WGK德国 3
RTECS号 NL9482200
海关编码 29280090

下列腈化物在二甲胺的甲醇溶液中,10%钯-炭催化下,室温氢化24h,得舒马普坦。
103628-46-2 preparation

海关编码 29280090