6-methyl-2,4-dioxo-3-phenyl-1H,2H,3H,4H-furo[2,3-d]pyrimidine-5-carboxylic acid

• ChemBase编号: 273242
• 分子式: C14H10N2O5
• 平均质量: 286.2396
• 单一同位素质量: 286.05897143
• SMILES: c12c([nH]c(=O)n(c1=O)c1ccccc1)oc(c2C(=O)O)C
• Canonical SMILES: OC(=O)c1c(C)oc2c1c(=O)n(c(=O)[nH]2)c1ccccc1
• InChI: InChI=1S/C14H10N2O5/c1-7-9(13(18)19)10-11(21-7)15-14(20)16(12(10)17)8-5-3-2-4-6-8/h2-6H,1H3,(H,15,20)(H,18,19)
• InChIKey: GABCLIBSJZIMHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2,4-dioxo-3-phenyl-1H,2H,3H,4H-furo[2,3-d]pyrimidine-5-carboxylic acid
• IUPAC传统名: 6-methyl-2,4-dioxo-3-phenyl-1H-furo[2,3-d]pyrimidine-5-carboxylic acid
• 别名: 6-methyl-2,4-dioxo-3-phenyl-1H,2H,3H,4H-furo[2,3-d]pyrimidine-5-carboxylic acid

登记号

• MDL号: MFCD18483298
• PubChem SID: 164329152
• PubChem CID: 52908281

理论计算性质

• Acid pKa: 4.005936
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21106404
• LogD (pH = 7.4): -1.4731537
• Log P: 1.7152629
• 摩尔折射率: 72.623 cm^3
• 极化性: 26.363367 Å^3
• 极化表面积: 99.85 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

• 熔点: 289 - 291°C
• 疏水性(logP): 2.996

产品相关信息

• 纯度: 95%