methyl 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate

• ChemBase编号: 169382
• 分子式: C11H15NO3
• 平均质量: 209.2417
• 单一同位素质量: 209.10519335
• SMILES: c1(c([nH]c(c1CCC(=O)OC)C)C=O)C
• Canonical SMILES: COC(=O)CCc1c(C)[nH]c(c1C)C=O
• InChI: InChI=1S/C11H15NO3/c1-7-9(4-5-11(14)15-3)8(2)12-10(7)6-13/h6,12H,4-5H2,1-3H3
• InChIKey: ICSYWXKWNBYRGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate
• IUPAC传统名: methyl 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate
• 别名: 5-Formyl-2,4-dimethyl-pyrrole-3-propionic Acid Methyl Ester; 5-Formyl-2,4-dimethylpyrrole-3-propionic Acid Methyl Ester

登记号

• CAS号: 18818-25-2
• PubChem SID: 162263514
• PubChem CID: 10536383

理论计算性质

• Acid pKa: 15.247337
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6268271
• LogD (pH = 7.4): 1.6268271
• Log P: 1.6268271
• 摩尔折射率: 58.1469 cm^3
• 极化性: 21.614761 Å^3
• 极化表面积: 59.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Yellow Crystalline Solid
• 熔点: 123-124°C

详细说明

Toronto Research Chemicals - F700250

An important precursor for the preparation of Hemes and Porphyrins.

参考文献

• Davies, J.L.J.: chem. Soc. (C), 1392 (1968)