3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-methylbenzoic acid

• ChemBase编号: 311553
• 分子式: C15H15NO3
• 平均质量: 257.2845
• 单一同位素质量: 257.10519335
• SMILES: n1(c(cc(c1C)C=O)C)c1cc(C(=O)O)ccc1C
• Canonical SMILES: O=Cc1cc(n(c1C)c1cc(ccc1C)C(=O)O)C
• InChI: InChI=1S/C15H15NO3/c1-9-4-5-12(15(18)19)7-14(9)16-10(2)6-13(8-17)11(16)3/h4-8H,1-3H3,(H,18,19)
• InChIKey: JROHLCMQZNZGHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-methylbenzoic acid
• IUPAC传统名: 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-4-methylbenzoic acid
• 别名: 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-methylbenzoic acid

登记号

• CAS号: 505071-98-7
• MDL号: MFCD02629500

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8720812
• LogD (pH = 7.4): 0.16501725
• Log P: 3.2173936
• 摩尔折射率: 84.9912 cm^3
• 极化性: 27.819975 Å^3
• 极化表面积: 59.3 Å^2