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

• ChemBase ID: 242610
• Molecular Formular: C13H14ClNO4
• Molecular Mass: 283.70756
• Monoisotopic Mass: 283.06113561
• SMILES: C1(C(=O)O)CN(C(=O)C1)CCOc1c(Cl)cccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCOc1ccccc1Cl
• InChI: InChI=1S/C13H14ClNO4/c14-10-3-1-2-4-11(10)19-6-5-15-8-9(13(17)18)7-12(15)16/h1-4,9H,5-8H2,(H,17,18)
• InChIKey: UHNSFSOFPALYIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-chlorophenoxy)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(2-chlorophenoxy)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[2-(2-chlorophenoxy)ethyl]-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD22566071
• PubChem SID: 164298520
• PubChem CID: 20109747

CALCULATED PROPERTIES

• Acid pKa: 3.7052405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.52293324
• LogD (pH = 7.4): -2.0325425
• Log P: 1.270813
• Molar Refractivity: 68.5975 cm^3
• Polarizability: 26.885778 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 2.58

Product Information

• Purity: 95%