ethyl 6-(bromomethyl)-4-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase编号: 82115
• 分子式: C9H13BrN2O3
• 平均质量: 277.11512
• 单一同位素质量: 276.01095429
• SMILES: N1C(=C(C(NC1=O)C)C(=O)OCC)CBr
• Canonical SMILES: CCOC(=O)C1=C(CBr)NC(=O)NC1C
• InChI: InChI=1S/C9H13BrN2O3/c1-3-15-8(13)7-5(2)11-9(14)12-6(7)4-10/h5H,3-4H2,1-2H3,(H2,11,12,14)
• InChIKey: XSNBUBULHHFXMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-(bromomethyl)-4-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-(bromomethyl)-6-methyl-2-oxo-3,6-dihydro-1H-pyrimidine-5-carboxylate
• 别名: ethyl 6-(bromomethyl)-4-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

登记号

• CAS号: 14757-98-3
• MDL号: MFCD00830756
• PubChem SID: 162069234
• PubChem CID: 2778109

理论计算性质

• Acid pKa: 12.214154
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.36581427
• LogD (pH = 7.4): 0.36580843
• Log P: 0.36581436
• 摩尔折射率: 59.1481 cm^3
• 极化性: 22.409252 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.847

产品相关信息

• 纯度: 95%