5-methyl-2-(1H-pyrrol-1-yl)benzoic acid

• ChemBase ID: 266639
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1(c(n2cccc2)ccc(c1)C)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)n1cccc1
• InChI: InChI=1S/C12H11NO2/c1-9-4-5-11(10(8-9)12(14)15)13-6-2-3-7-13/h2-8H,1H3,(H,14,15)
• InChIKey: PMZGNXKGGKAPIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(1H-pyrrol-1-yl)benzoic acid
• IUPAC Traditional name: 5-methyl-2-(pyrrol-1-yl)benzoic acid
• Synonyms: 5-methyl-2-(1H-pyrrol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD11127760
• PubChem SID: 164322549
• PubChem CID: 14913558

CALCULATED PROPERTIES

• Acid pKa: 3.6585808
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7035068
• LogD (pH = 7.4): -0.8643097
• Log P: 2.5449
• Molar Refractivity: 68.1078 cm^3
• Polarizability: 22.40099 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 3.708

Product Information

• Purity: 95%