1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 261233
• Molecular Formular: C13H12ClNO2
• Molecular Mass: 249.69288
• Monoisotopic Mass: 249.05565631
• SMILES: c1(c(n(c(c1)C)c1ccc(cc1)Cl)C)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)n1c(C)cc(c1C)C(=O)O
• InChI: InChI=1S/C13H12ClNO2/c1-8-7-12(13(16)17)9(2)15(8)11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H,16,17)
• InChIKey: CCMUJMMWBQLMFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
• Synonyms: 1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD00177046
• PubChem SID: 164317143
• PubChem CID: 2739317

CALCULATED PROPERTIES

• Acid pKa: 3.385241
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.51825273
• LogD (pH = 7.4): -0.8908901
• Log P: 2.6247
• Molar Refractivity: 78.1708 cm^3
• Polarizability: 26.019342 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 4.639

Product Information

• Purity: 95%