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

• ChemBase ID: 118066
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1(cc(c[nH]1)c1cc(ccc1)C)C(=O)O
• Canonical SMILES: Cc1cccc(c1)c1c[nH]c(c1)C(=O)O
• InChI: InChI=1S/C12H11NO2/c1-8-3-2-4-9(5-8)10-6-11(12(14)15)13-7-10/h2-7,13H,1H3,(H,14,15)
• InChIKey: LKKXISVRLIUFPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylphenyl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-(3-methylphenyl)-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-(3-methylphenyl)-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD16653367
• PubChem SID: 162090020
• PubChem CID: 45496738

CALCULATED PROPERTIES

• Acid pKa: 3.6057863
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9015851
• LogD (pH = 7.4): -0.5496507
• Log P: 2.7913606
• Molar Refractivity: 58.1279 cm^3
• Polarizability: 23.086496 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.81

Product Information

• Purity: 95+%