1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 30501
• Molecular Formular: C12H12ClNO3
• Molecular Mass: 253.68158
• Monoisotopic Mass: 253.05057093
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1c(Cl)cccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C12H12ClNO3/c13-10-4-2-1-3-8(10)6-14-7-9(12(16)17)5-11(14)15/h1-4,9H,5-7H2,(H,16,17)
• InChIKey: PUUMWLAHRHUIBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(2-Chloro-benzyl)-5-oxo-pyrrolidine-3-carboxylic acid; 1-(2-chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 175205-45-5
• MDL Number: MFCD00084924
• PubChem SID: 160993808
• PubChem CID: 2739199

CALCULATED PROPERTIES

• Acid pKa: 3.9927623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16519612
• LogD (pH = 7.4): -1.8119706
• Log P: 1.3512366
• Molar Refractivity: 62.6579 cm^3
• Polarizability: 24.3129 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 2.105

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%