3-(4-chlorophenyl)-5-methyl-2,4-dioxo-1H,2H,3H,4H,5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid

• ChemBase编号: 115593
• 分子式: C14H10ClN3O4
• 平均质量: 319.6999
• 单一同位素质量: 319.0359835
• SMILES: c12c(c(cn2C)C(=O)O)[nH]c(=O)n(c1=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1c(=O)[nH]c2c(c1=O)n(C)cc2C(=O)O
• InChI: InChI=1S/C14H10ClN3O4/c1-17-6-9(13(20)21)10-11(17)12(19)18(14(22)16-10)8-4-2-7(15)3-5-8/h2-6H,1H3,(H,16,22)(H,20,21)
• InChIKey: HYUAXJCXILUGBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-5-methyl-2,4-dioxo-1H,2H,3H,4H,5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
• IUPAC传统名: 3-(4-chlorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
• 别名: 3-(4-chlorophenyl)-5-methyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid

登记号

• MDL号: MFCD11986683
• PubChem SID: 162101403
• PubChem CID: 33677888

理论计算性质

• Acid pKa: 3.7303615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.99428385
• LogD (pH = 7.4): -0.5303973
• Log P: 2.763771
• 摩尔折射率: 80.0444 cm^3
• 极化性: 29.086632 Å^3
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.26606

产品相关信息

• 纯度: 95+%