13-methyl-1,8,10-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-12-carboxylic acid

• ChemBase编号: 122702
• 分子式: C12H9N3O2
• 平均质量: 227.21876
• 单一同位素质量: 227.06947654
• SMILES: c12n(c(c(cn2)C(=O)O)C)c2c(n1)cccc2
• Canonical SMILES: OC(=O)c1cnc2n(c1C)c1ccccc1n2
• InChI: InChI=1S/C12H9N3O2/c1-7-8(11(16)17)6-13-12-14-9-4-2-3-5-10(9)15(7)12/h2-6H,1H3,(H,16,17)
• InChIKey: SPUWGRXKFQCJJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-methyl-1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-12-carboxylic acid
• IUPAC传统名: 13-methyl-1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-12-carboxylic acid
• 别名: 4-methylbenzo[4,5]imidazo[1,2-a]pyrimidine-3-carboxylic acid; 4-methylpyrimido[1,2-a]benzimidazole-3-carboxylic acid

登记号

• CAS号: 685107-38-4
• MDL号: MFCD03617407
• PubChem SID: 162217055
• PubChem CID: 5100199

理论计算性质

• Acid pKa: 3.6235595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91306543
• LogD (pH = 7.4): -2.302874
• Log P: 0.7071835
• 摩尔折射率: 63.1512 cm^3
• 极化性: 24.00625 Å^3
• 极化表面积: 67.49 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: 200 - 201°C
• 疏水性(logP): 2.049

产品相关信息

• 纯度: 95%