2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoic acid

• ChemBase ID: 279335
• Molecular Formular: C11H10FNO3
• Molecular Mass: 223.2004032
• Monoisotopic Mass: 223.06447141
• SMILES: c1(cc(N2C(=O)CCC2)ccc1F)C(=O)O
• Canonical SMILES: O=C1CCCN1c1ccc(c(c1)C(=O)O)F
• InChI: InChI=1S/C11H10FNO3/c12-9-4-3-7(6-8(9)11(15)16)13-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,15,16)
• InChIKey: NKHUCLYOABFQOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoic acid
• Synonyms: 2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD12158648
• PubChem SID: 164335245
• PubChem CID: 54595247

CALCULATED PROPERTIES

• Acid pKa: 3.1332552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2374208
• LogD (pH = 7.4): -2.3541543
• Log P: 1.1023101
• Molar Refractivity: 54.4048 cm^3
• Polarizability: 20.285645 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 1.726

Product Information

• Purity: 95%