ethyl 4-hydroxy-2-phenylpyrimidine-5-carboxylate

• ChemBase编号: 287242
• 分子式: C13H12N2O3
• 平均质量: 244.24598
• 单一同位素质量: 244.08479225
• SMILES: O=C(c1cnc(c2ccccc2)nc1O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C13H12N2O3/c1-2-18-13(17)10-8-14-11(15-12(10)16)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,15,16)
• InChIKey: JSIHCFJCICVJHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-2-phenylpyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-2-phenylpyrimidine-5-carboxylate
• 别名: Ethyl 4-hydroxy-2-phenylpyrimidine-5-carboxylate

登记号

• CAS号: 55613-22-4
• MDL号: MFCD00483297
• PubChem SID: 180672773
• PubChem CID: 657593

理论计算性质

• Acid pKa: 12.312758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8002393
• LogD (pH = 7.4): 3.800235
• Log P: 3.8002403
• 摩尔折射率: 77.2017 cm^3
• 极化性: 25.693916 Å^3
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 98%