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

• ChemBase ID: 56123
• Molecular Formular: C12H12ClNO3
• Molecular Mass: 253.68158
• Monoisotopic Mass: 253.05057093
• SMILES: c1ccc(c(c1Cl)C)N1C(=O)CC(C(=O)O)C1
• Canonical SMILES: Cc1c(cccc1Cl)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C12H12ClNO3/c1-7-9(13)3-2-4-10(7)14-6-8(12(16)17)5-11(14)15/h2-4,8H,5-6H2,1H3,(H,16,17)
• InChIKey: QSGBFUZXYNNAON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01461764
• PubChem SID: 162060886
• PubChem CID: 2918986

CALCULATED PROPERTIES

• Acid pKa: 3.9405396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23149745
• LogD (pH = 7.4): -1.3940324
• Log P: 1.7981433
• Molar Refractivity: 62.8641 cm^3
• Polarizability: 24.229084 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.34

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%