(5-methyl-1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride

• ChemBase编号: 31006
• 分子式: C9H13Cl2N3
• 平均质量: 234.12562
• 单一同位素质量: 233.04865279
• SMILES: n1c([nH]c2c1cc(cc2)C)CN.Cl.Cl
• Canonical SMILES: NCc1nc2c([nH]1)ccc(c2)C.Cl.Cl
• InChI: InChI=1S/C9H11N3.2ClH/c1-6-2-3-7-8(4-6)12-9(5-10)11-7;;/h2-4H,5,10H2,1H3,(H,11,12);2*1H
• InChIKey: GDCRCUYTZAWIJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-methyl-1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride
• IUPAC传统名: (5-methyl-1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride
• 别名: (5-methyl-1H-benzo[d]imidazol-2-yl)methanamine dihydrochloride; 1-(5-Methyl-1H-benzimidazol-2-yl)methanamine dihydrochloride; C-(5-Methyl-1H-benzoimidazol-2-yl)-methylamine dihydrochloride

登记号

• MDL号: MFCD08787906
• PubChem SID: 160994313
• PubChem CID: 13224696

理论计算性质

• Acid pKa: 11.760938
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.5057496
• LogD (pH = 7.4): 0.18178503
• Log P: 0.9718603
• 摩尔折射率: 47.8101 cm^3
• 极化性: 19.824236 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 成盐信息: 2 HCl
• Empirical Formula (Hill Notation): C9H13Cl2N3

详细说明

Sigma Aldrich - CBR00627

Other Notes
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