1-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 253380
• 分子式: C9H7N3O4
• 平均质量: 221.16958
• 单一同位素质量: 221.04365572
• SMILES: n1(c(=O)[nH]c(=O)c2c1ncc(c2)C(=O)O)C
• Canonical SMILES: OC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C9H7N3O4/c1-12-6-5(7(13)11-9(12)16)2-4(3-10-6)8(14)15/h2-3H,1H3,(H,14,15)(H,11,13,16)
• InChIKey: PCYVJFDNRGIOSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 1-methyl-2,4-dioxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-carboxylic acid

登记号

• MDL号: MFCD09040480
• PubChem SID: 164309290
• PubChem CID: 16227793

理论计算性质

• Acid pKa: 3.7150507
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.139053
• LogD (pH = 7.4): -3.660291
• Log P: -0.35461834
• 摩尔折射率: 52.3048 cm^3
• 极化性: 18.986568 Å^3
• 极化表面积: 99.6 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: 316 - 318°C
• 疏水性(logP): 0.051

产品相关信息

• 纯度: 95%