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

• ChemBase ID: 120612
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c1(c(n(c(c1)C)c1ccc(cc1)OC)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1)n1c(C)cc(c1C)C(=O)O
• InChI: InChI=1S/C14H15NO3/c1-9-8-13(14(16)17)10(2)15(9)11-4-6-12(18-3)7-5-11/h4-8H,1-3H3,(H,16,17)
• InChIKey: JPCJXGCPGGBFCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3807-58-7
• MDL Number: MFCD03848152
• PubChem SID: 162214965
• PubChem CID: 934175

CALCULATED PROPERTIES

• Acid pKa: 3.3852408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25244734
• LogD (pH = 7.4): -1.6615902
• Log P: 1.854
• Molar Refractivity: 79.8292 cm^3
• Polarizability: 26.676805 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 3.715

Product Information

• Purity: 95%