5-methyl-1H-1,3-benzodiazole-2-carbaldehyde

• ChemBase编号: 807653
• 分子式: C9H8N2O
• 平均质量: 160.17262
• 单一同位素质量: 160.06366289
• SMILES: c12[nH]c(nc1cc(cc2)C)C=O
• Canonical SMILES: O=Cc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C9H8N2O/c1-6-2-3-7-8(4-6)11-9(5-12)10-7/h2-5H,1H3,(H,10,11)
• InChIKey: MLUADZVRNSJOLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1H-1,3-benzodiazole-2-carbaldehyde; 6-methyl-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC传统名: 5-methyl-1H-1,3-benzodiazole-2-carbaldehyde; 5-methyl-3H-1,3-benzodiazole-2-carbaldehyde
• 别名: 1H-BENZIMIDAZOLE-2-CARBOXALDEHYDE, 5-METHYL-; 6-METHYL-1H-BENZOIMIDAZOLE-2-CARBALDEHYDE

登记号

• CAS号: 883541-93-3

理论计算性质

• Acid pKa: 9.401061
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.14757
• LogD (pH = 7.4): 2.1478338
• Log P: 2.1516654
• 摩尔折射率: 46.0577 cm^3
• 极化性: 18.323425 Å^3
• 极化表面积: 45.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%