1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 60330
• Molecular Formular: C12H12FNO3
• Molecular Mass: 237.2269832
• Monoisotopic Mass: 237.08012147
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(c(cc1)C)F
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc(c(c1)F)C
• InChI: InChI=1S/C12H12FNO3/c1-7-2-3-9(5-10(7)13)14-6-8(12(16)17)4-11(14)15/h2-3,5,8H,4,6H2,1H3,(H,16,17)
• InChIKey: DEFUAHXVPYNTKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(3-Fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 63674-46-4
• MDL Number: MFCD07359954
• PubChem SID: 162026071
• PubChem CID: 2986484

CALCULATED PROPERTIES

• Acid pKa: 3.9429824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22749403
• LogD (pH = 7.4): -1.8540546
• Log P: 1.3368005
• Molar Refractivity: 58.2757 cm^3
• Polarizability: 22.05957 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 2.503

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%