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

• ChemBase ID: 11133
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: [nH]1c(ccc1c1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)c1ccc([nH]1)C(=O)O
• InChI: InChI=1S/C12H11NO2/c1-8-2-4-9(5-3-8)10-6-7-11(13-10)12(14)15/h2-7,13H,1H3,(H,14,15)
• InChIKey: GUGAOFSHCGOMMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 5-(4-methylphenyl)-1H-pyrrole-2-carboxylic acid
• Synonyms: 5-p-Tolyl-1H-pyrrole-2-carboxylic acid

Database IDs

• CAS Number: 131172-59-3
• MDL Number: MFCD02223245
• PubChem SID: 160974440
• PubChem CID: 646320

CALCULATED PROPERTIES

• Acid pKa: 3.6184392
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.83379513
• LogD (pH = 7.4): -0.62515235
• Log P: 2.711362
• Molar Refractivity: 58.0054 cm^3
• Polarizability: 23.079659 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false