2-methyl-1,3-benzothiazol-6-amine

• ChemBase编号: 76239
• 分子式: C8H8N2S
• 平均质量: 164.22752
• 单一同位素质量: 164.04081927
• SMILES: s1c2cc(ccc2nc1C)N
• Canonical SMILES: Nc1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C8H8N2S/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,9H2,1H3
• InChIKey: HFUJOSYKJMNSFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1,3-benzothiazol-6-amine
• IUPAC传统名: 2-methyl-1,3-benzothiazol-6-amine
• 别名: 2-甲基苯并噻唑-6-胺; 2-methyl-1,3-benzothiazol-6-ylamine; 2-methyl-1,3-benzothiazol-6-amine; 2-Methyl-1,3-benzothiazol-6-amine; 2-Methylbenzothiazol-6-amine; 6-Amino-2-methylbenzothiazole; 2-Methyl-1,3-benzothiazol-6-ylamine; 6-Amino-2-methyl-1,3-benzothiazole; 2-Methyl-benzothiazol-6-ylamine

登记号

• CAS号: 2941-62-0
• MDL号: MFCD00160076
• PubChem SID: 162041146
• PubChem CID: 762831

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4001501
• LogD (pH = 7.4): 1.4075158
• Log P: 1.4076105
• 摩尔折射率: 46.2698 cm^3
• 极化性: 18.506306 Å^3
• 极化表面积: 38.91 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 118 - 120°C; 121.5-124°C
• 分配系数: 1.356
• 疏水性(logP): 2.08

安全信息

• 保存注意事项: Harmful
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95%; 95+%; 97%; 99%
• Empirical Formula (Hill Notation): C8H8N2S

详细说明

Sigma Aldrich - CBR00322

Other Notes
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