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

• ChemBase编号: 143945
• 分子式: C9H13Cl2N3O
• 平均质量: 250.12502
• 单一同位素质量: 249.04356741
• SMILES: COc1ccc2c(c1)nc([nH]2)CN.Cl.Cl
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CN.Cl.Cl
• InChI: InChI=1S/C9H11N3O.2ClH/c1-13-6-2-3-7-8(4-6)12-9(5-10)11-7;;/h2-4H,5,10H2,1H3,(H,11,12);2*1H
• InChIKey: FGNLSJXLMAQALY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-methoxy-1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride
• IUPAC传统名: (5-methoxy-1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride
• 别名: 1-(5-Methoxy-1H-benzimidazol-2-yl)methanamine dihydrochloride

登记号

• MDL号: MFCD13186027
• PubChem SID: 162238162
• PubChem CID: 47000652

理论计算性质

• Acid pKa: 11.82375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1791844
• LogD (pH = 7.4): -0.49183306
• Log P: 0.30076763
• 摩尔折射率: 49.2321 cm^3
• 极化性: 20.53709 Å^3
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C9H13Cl2N3O

详细说明

Sigma Aldrich - CBR00628

Other Notes
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