4-(1H-pyrrole-3-carbonyl)benzoic acid

• ChemBase ID: 285481
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: c1(C(=O)c2ccc(C(=O)O)cc2)c[nH]cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C12H9NO3/c14-11(10-5-6-13-7-10)8-1-3-9(4-2-8)12(15)16/h1-7,13H,(H,15,16)
• InChIKey: NODZICSEOKUQHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrrole-3-carbonyl)benzoic acid
• IUPAC Traditional name: 4-(1H-pyrrole-3-carbonyl)benzoic acid
• Synonyms: 4-[(1H-pyrrol-3-yl)carbonyl]benzoic acid

Database IDs

• MDL Number: MFCD22056466
• PubChem SID: 180671012
• PubChem CID: 72115115

CALCULATED PROPERTIES

• Acid pKa: 3.7522714
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4217624
• LogD (pH = 7.4): -1.1135869
• Log P: 2.1700659
• Molar Refractivity: 58.6485 cm^3
• Polarizability: 22.023321 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.077

Product Information

• Purity: 95%