2-Benzothiazolamine,5-methyl-
- 中文别名：2-氨基-5-甲基苯并噻唑
- 中文释义：2-氨基-5-甲基苯并噻唑;Methyl ethanimidate, hydrochloride;Acetimidic acid, methyl ester, hydrochloride;Ethanimidic acid, methyl ester, hydrochloride (1:1);1-methoxyethaniminium chloride;methyl (1E)-ethanimidoate;Methyl acetimidate hydrochloride;NSC 21146;UNII
- 英文别名：5-methyl-1,3-benzothiazol-2-amine;
5-Methyl-2-aminobenzothiazole;
5-methyl-benzothiazol-2-ylamine;
2-amino-5-methyl-benzothiazole;
BENZOTHIAZOLE,2-AMINO-5-METHYL;
5-methylbenzothiazol-2-amine;
2-Benzothiazolamine,5-methyl;
5-Methyl-benzothiazol-2-ylamin
- CAS No.：14779-17-0
- 分子式：
C8H8N2S
- 分子量：164.23
- 精确分子量：164.04100
- PSA：67.15000
- InChI：InChI=1/C8H8N2S/c1-5-2-3-7-6(4-5)10-8(9)11-7/h2-4H,1H3,(H2,9,10)
- 分子结构式：
物化性质
- 密度：
- 1.315g/cm3
- 沸点：
- 322ºC at 760mmHg
- 闪点：
- 148.6ºC
- 折射率：
- 1.726
- 蒸汽压：
- 0.000287mmHg at 25°C
安全信息
- 密度：
- 1.315g/cm3
- 沸点：
- 322ºC at 760mmHg
- 闪点：
- 148.6ºC
- 折射率：
- 1.726
- 蒸汽压：
- 0.000287mmHg at 25°C
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- DL2450000
- CHEMICAL NAME :
- Benzothiazole, 2-amino-5-methyl-
- CAS REGISTRY NUMBER :
- 14779-17-0
- BEILSTEIN REFERENCE NO. :
- 0122353
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 2
- MOLECULAR FORMULA :
- C8-H8-N2-S
- MOLECULAR WEIGHT :
- 164.24
- WISWESSER LINE NOTATION :
- T56 BN DSJ CZ G1
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1070 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- 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: 105,486,1952
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 74 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- 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: 105,486,1952
海关数据
中国海关编码：2934200090
- 概述：
- 2934200090. 其他含一个苯并噻唑环系的化合物. 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：
- 2934200090. other compounds containing in the structure a benzothiazole ring-system (whether or not hydrogenated), not further fused. 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
计算化学数据
1.疏水参数计算参考值（XlogP）:2.4
2.氢键供体数量:1
3.氢键受体数量:3
4.可旋转化学键数量:0
5.互变异构体数量:2
6.拓扑分子极性表面积:67.2
7.重原子数量:11
8.表面电荷:0
9.复杂度:151
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
