4-phenyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 257881
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1(c(c[nH]c1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]cc1c1ccccc1
• InChI: InChI=1S/C11H9NO2/c13-11(14)10-7-12-6-9(10)8-4-2-1-3-5-8/h1-7,12H,(H,13,14)
• InChIKey: IZAUZUSKFWENMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 4-phenyl-1H-pyrrole-3-carboxylic acid
• Synonyms: 4-phenyl-1H-pyrrole-3-carboxylic acid

Database IDs

• CAS Number: 132040-12-1
• MDL Number: MFCD06411253
• PubChem SID: 164313791
• PubChem CID: 1519379

CALCULATED PROPERTIES

• Acid pKa: 3.5193293
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.38485423
• LogD (pH = 7.4): -1.0115842
• Log P: 2.3579383
• Molar Refractivity: 53.2092 cm^3
• Polarizability: 21.322363 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 1.755

Product Information

• Purity: 95%