1,3-benzothiazol-2-ylmethanamine hydrochloride

• ChemBase编号: 24526
• 分子式: C8H9ClN2S
• 平均质量: 200.68846
• 单一同位素质量: 200.01749698
• SMILES: n1c(sc2c1cccc2)CN.Cl
• Canonical SMILES: NCc1nc2c(s1)cccc2.Cl
• InChI: InChI=1S/C8H8N2S.ClH/c9-5-8-10-6-3-1-2-4-7(6)11-8;/h1-4H,5,9H2;1H
• InChIKey: WCZDQDCFSDCIIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-benzothiazol-2-ylmethanamine hydrochloride; (1,3-benzothiazol-2-yl)methanamine hydrochloride
• IUPAC传统名: 1,3-benzothiazol-2-ylmethanamine hydrochloride
• 别名: (1,3-Benzothiazol-2-yl)methylamine hydrochloride; 2-(Aminomethyl)-1,3-benzothiazole hydrochloride; (1,3-Benzothiazol-2-ylmethyl)amine hydrochloride; 1,3-Benzothiazol-2-ylmethylamine hydrochloride

登记号

• CAS号: 29198-41-2
• MDL号: MFCD03783535
• PubChem SID: 160987833
• PubChem CID: 2776261

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.8764342
• LogD (pH = 7.4): 0.80079097
• Log P: 1.3124067
• 摩尔折射率: 44.9291 cm^3
• 极化性: 19.00728 Å^3
• 极化表面积: 38.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 254°C

安全信息

• 保存注意事项: Corrosive/Store under Argon; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 98%
• Empirical Formula (Hill Notation): C8H9ClN2S

详细说明

Sigma Aldrich - CBR00935

Other Notes
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Legal Information
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