methyl 5-bromo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate

• ChemBase编号: 288853
• 分子式: C6H5BrN2O4
• 平均质量: 249.0189
• 单一同位素质量: 247.94326865
• SMILES: O=C(c1[nH]c(=O)[nH]c(=O)c1Br)OC
• Canonical SMILES: COC(=O)c1[nH]c(=O)[nH]c(=O)c1Br
• InChI: InChI=1S/C6H5BrN2O4/c1-13-5(11)3-2(7)4(10)9-6(12)8-3/h1H3,(H2,8,9,10,12)
• InChIKey: UJCPEPQYSPRWGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-bromo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
• IUPAC传统名: methyl 5-bromo-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylate
• 别名: Methyl 5-bromo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate; methyl 5-bromo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate

登记号

• CAS号: 30825-88-8
• PubChem SID: 180674384
• PubChem CID: 6324367

理论计算性质

• Acid pKa: 6.7100797
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.0486191
• LogD (pH = 7.4): -0.7701753
• Log P: -0.022943513
• 摩尔折射率: 45.653 cm^3
• 极化性: 17.30475 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 97%