3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid

• ChemBase ID: 13109
• Molecular Formular: C13H12FNO2
• Molecular Mass: 233.2382832
• Monoisotopic Mass: 233.08520685
• SMILES: c1cc([nH]c1CCC(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CCc1ccc([nH]1)c1ccc(cc1)F
• InChI: InChI=1S/C13H12FNO2/c14-10-3-1-9(2-4-10)12-7-5-11(15-12)6-8-13(16)17/h1-5,7,15H,6,8H2,(H,16,17)
• InChIKey: GNXKNUWDTRSSLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid
• Synonyms: 3-[5-(4-Fluoro-phenyl)-1H-pyrrol-2-yl]-propionic acid

Database IDs

• MDL Number: MFCD03119604
• PubChem SID: 160976416
• PubChem CID: 707466

CALCULATED PROPERTIES

• Acid pKa: 4.411398
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4883932
• LogD (pH = 7.4): -0.26972046
• Log P: 2.609469
• Molar Refractivity: 61.987 cm^3
• Polarizability: 24.652184 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false