1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 58310
• Molecular Formular: C12H12ClNO3
• Molecular Mass: 253.68158
• Monoisotopic Mass: 253.05057093
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(ccc1C)Cl
• Canonical SMILES: Cc1ccc(cc1N1CC(CC1=O)C(=O)O)Cl
• InChI: InChI=1S/C12H12ClNO3/c1-7-2-3-9(13)5-10(7)14-6-8(12(16)17)4-11(14)15/h2-3,5,8H,4,6H2,1H3,(H,16,17)
• InChIKey: HFMQBZLBNDOOFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(5-Chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD00741863
• PubChem SID: 162063073
• PubChem CID: 2967051

CALCULATED PROPERTIES

• Acid pKa: 3.9312909
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22259338
• LogD (pH = 7.4): -1.399001
• Log P: 1.7981433
• Molar Refractivity: 62.8641 cm^3
• Polarizability: 24.226465 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.533

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%