methyl 4-(hydroxymethyl)-1,2,5-trimethyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 80730
• 分子式: C10H15NO3
• 平均质量: 197.231
• 单一同位素质量: 197.10519335
• SMILES: n1(c(c(c(c1C)CO)C(=O)OC)C)C
• Canonical SMILES: COC(=O)c1c(C)n(c(c1CO)C)C
• InChI: InChI=1S/C10H15NO3/c1-6-8(5-12)9(10(13)14-4)7(2)11(6)3/h12H,5H2,1-4H3
• InChIKey: FFUVBWOENFZJKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(hydroxymethyl)-1,2,5-trimethyl-1H-pyrrole-3-carboxylate
• IUPAC传统名: methyl 4-(hydroxymethyl)-1,2,5-trimethylpyrrole-3-carboxylate
• 别名: methyl 4-(hydroxymethyl)-1,2,5-trimethyl-1H-pyrrole-3-carboxylate

登记号

• CAS号: 368869-98-1
• MDL号: MFCD03086147
• PubChem SID: 162067850
• PubChem CID: 2776540

理论计算性质

• Acid pKa: 14.820546
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.91205585
• LogD (pH = 7.4): 0.91205585
• Log P: 0.91205585
• 摩尔折射率: 54.8541 cm^3
• 极化性: 20.236246 Å^3
• 极化表面积: 51.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true