5-phenyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 11136
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: [nH]1c(ccc1c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc([nH]1)c1ccccc1
• InChI: InChI=1S/C11H9NO2/c13-11(14)10-7-6-9(12-10)8-4-2-1-3-5-8/h1-7,12H,(H,13,14)
• InChIKey: YEQVNAGNEONSTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 5-phenyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 5-Phenyl-1H-pyrrole-2-carboxylic acid

Database IDs

• CAS Number: 6636-06-2
• MDL Number: MFCD02575359
• PubChem SID: 160974443
• PubChem CID: 226199

CALCULATED PROPERTIES

• Acid pKa: 3.6178696
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.31982398
• LogD (pH = 7.4): -1.1387779
• Log P: 2.1979403
• Molar Refractivity: 52.9642 cm^3
• Polarizability: 21.314882 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.845

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%