6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid

• ChemBase编号: 245957
• 分子式: C12H9N3O3
• 平均质量: 243.21816
• 单一同位素质量: 243.06439116
• SMILES: c12c(c(=O)n3c(n1)cccc3)cc(n2C)C(=O)O
• Canonical SMILES: O=c1c2cc(n(c2nc2n1cccc2)C)C(=O)O
• InChI: InChI=1S/C12H9N3O3/c1-14-8(12(17)18)6-7-10(14)13-9-4-2-3-5-15(9)11(7)16/h2-6H,1H3,(H,17,18)
• InChIKey: BHMLNQBJJMJWKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.0^3,^7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid
• IUPAC传统名: 6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.0^3,^7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid
• 别名: 1-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxylic acid

登记号

• MDL号: MFCD04153956
• PubChem SID: 164301867
• PubChem CID: 852288

理论计算性质

• Acid pKa: 3.4289012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3152187
• LogD (pH = 7.4): -2.6166537
• Log P: 0.5391962
• 摩尔折射率: 67.0118 cm^3
• 极化性: 23.031242 Å^3
• 极化表面积: 74.9 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: 288 - 290°C
• 疏水性(logP): 0.524

产品相关信息

• 纯度: 95%