4-methyl-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 174320
• 分子式: C6H7NO2
• 平均质量: 125.12528
• 单一同位素质量: 125.04767847
• SMILES: c1(c(c[nH]c1)C(=O)O)C
• Canonical SMILES: Cc1c[nH]cc1C(=O)O
• InChI: InChI=1S/C6H7NO2/c1-4-2-7-3-5(4)6(8)9/h2-3,7H,1H3,(H,8,9)
• InChIKey: FXPOCCDGHHTZAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 4-methyl-1H-pyrrole-3-carboxylic acid
• 别名: 4-Methylpyrrole-3-carboxylic acid,; 3-Methyl-4-pyrrolylcarboxylic Acid; 3-Methylpyrrole-4-carboxylic Acid; 4-Methyl-3-pyrrolecarboxylic Acid; NSC 120446; 4-Methyl-1H-pyrrole-3-carboxylic acid

登记号

• CAS号: 64276-66-0
• MDL号: MFCD00030418
• PubChem SID: 164230230
• PubChem CID: 274408

理论计算性质

• Acid pKa: 3.3567796
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.9047089
• LogD (pH = 7.4): -2.1893063
• Log P: 1.2241342
• 摩尔折射率: 33.1142 cm^3
• 极化性: 12.1691885 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.946

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - M326570

β,β-disubstituted pyrrole used as a fluorescent biosensor as well as building blocks in the preparation of pharmecuetical compounds.

参考文献

• Guimaraes, J.C. et al.: Mat. Sci. Eng. C: Mat. Biol. Appl., 28, 1076 (2008)