methyl 3-[(4,6-dimethylpyrimidin-2-yl)oxy]thiophene-2-carboxylate

• ChemBase编号: 91847
• 分子式: C12H12N2O3S
• 平均质量: 264.30028
• 单一同位素质量: 264.05686325
• SMILES: s1c(c(cc1)Oc1nc(cc(n1)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1Oc1nc(C)cc(n1)C
• InChI: InChI=1S/C12H12N2O3S/c1-7-6-8(2)14-12(13-7)17-9-4-5-18-10(9)11(15)16-3/h4-6H,1-3H3
• InChIKey: MHHKVAGSLTUQJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4,6-dimethylpyrimidin-2-yl)oxy]thiophene-2-carboxylate
• IUPAC传统名: methyl 3-[(4,6-dimethylpyrimidin-2-yl)oxy]thiophene-2-carboxylate
• 别名: 3-[(4,6-Dimethylpyrimidin-2-yl)oxy]-2-(methoxycarbonyl)thiophene; Methyl 3-[(4,6-dimethylpyrimidin-2-yl)oxy]thiophene-2-carboxylate

登记号

• MDL号: MFCD00203105
• PubChem SID: 162078545
• PubChem CID: 2761115

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4078338
• LogD (pH = 7.4): 2.4079063
• Log P: 2.4079072
• 摩尔折射率: 67.0073 cm^3
• 极化性: 25.572468 Å^3
• 极化表面积: 61.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 80-82°C

安全信息

• 保存注意事项: Irritant