1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 83139
• Molecular Formular: C13H14ClNO3
• Molecular Mass: 267.70816
• Monoisotopic Mass: 267.06622099
• SMILES: N1(CC(CC1=O)C(=O)O)CCc1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C13H14ClNO3/c14-11-3-1-9(2-4-11)5-6-15-8-10(13(17)18)7-12(15)16/h1-4,10H,5-8H2,(H,17,18)
• InChIKey: IMVZABZPKCETQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(4-Chlorophenethyl)-5-oxo-3-pyrrolidinecarboxylic acid

Database IDs

• CAS Number: 368870-06-8
• MDL Number: MFCD01330893
• PubChem SID: 162070258
• PubChem CID: 2779686

CALCULATED PROPERTIES

• Acid pKa: 4.142245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26640666
• LogD (pH = 7.4): -1.4320127
• Log P: 1.6398977
• Molar Refractivity: 67.4129 cm^3
• Polarizability: 26.13758 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-150°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%