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

• ChemBase ID: 118065
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1(cc(c[nH]1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]cc(c1)c1ccccc1
• InChI: InChI=1S/C11H9NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h1-7,12H,(H,13,14)
• InChIKey: USTKWYVBYDXQPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-phenyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-phenyl-1H-pyrrole-2-carboxylic acid

Database IDs

• CAS Number: 79600-87-6
• MDL Number: MFCD13190114
• PubChem SID: 162089446
• PubChem CID: 12897100

CALCULATED PROPERTIES

• Acid pKa: 3.6057923
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3881693
• LogD (pH = 7.4): -1.06307
• Log P: 2.2779393
• Molar Refractivity: 53.0867 cm^3
• Polarizability: 21.32067 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.475

Product Information

• Purity: 95+%; 98%