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

• ChemBase ID: 120613
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: c1(c(n(c(c1)C)c1ccc(cc1)C)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)n1c(C)cc(c1C)C(=O)O
• InChI: InChI=1S/C14H15NO2/c1-9-4-6-12(7-5-9)15-10(2)8-13(11(15)3)14(16)17/h4-8H,1-3H3,(H,16,17)
• InChIKey: YNFCEUIZSXIFCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid
• Synonyms: 2,5-dimethyl-1-(p-tolyl)-1H-pyrrole-3-carboxylic acid; 2,5-Dimethyl-1-p-tolyl-1H-pyrrole-3-carboxylic acid

Database IDs

• CAS Number: 3807-57-6
• MDL Number: MFCD03848154
• PubChem SID: 162214966
• PubChem CID: 757547

CALCULATED PROPERTIES

• Acid pKa: 3.385241
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.46745285
• LogD (pH = 7.4): -0.94169015
• Log P: 2.5739
• Molar Refractivity: 78.4072 cm^3
• Polarizability: 25.929045 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 4.206

Product Information

• Purity: 95%