methyl 2-(2-cyclopropyl-6-hydroxypyrimidin-4-yl)acetate

• ChemBase编号: 58089
• 分子式: C10H12N2O3
• 平均质量: 208.21388
• 单一同位素质量: 208.08479225
• SMILES: c1(nc(cc(n1)CC(=O)OC)O)C1CC1
• Canonical SMILES: COC(=O)Cc1cc(O)nc(n1)C1CC1
• InChI: InChI=1S/C10H12N2O3/c1-15-9(14)5-7-4-8(13)12-10(11-7)6-2-3-6/h4,6H,2-3,5H2,1H3,(H,11,12,13)
• InChIKey: WSZJTIRYVQSTRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-cyclopropyl-6-hydroxypyrimidin-4-yl)acetate
• IUPAC传统名: methyl 2-(2-cyclopropyl-6-hydroxypyrimidin-4-yl)acetate
• 别名: Methyl (2-cyclopropyl-6-hydroxypyrimidin-4-yl)-acetate

登记号

• MDL号: MFCD13248793
• PubChem SID: 162062852
• PubChem CID: 46318279

理论计算性质

• Acid pKa: 12.625353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7359103
• LogD (pH = 7.4): 1.7359121
• Log P: 1.7359146
• 摩尔折射率: 52.745 cm^3
• 极化性: 20.22147 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false