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

• ChemBase ID: 59106
• Molecular Formular: C12H12ClNO4
• Molecular Mass: 269.68098
• Monoisotopic Mass: 269.04548555
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1N1CC(CC1=O)C(=O)O)Cl
• InChI: InChI=1S/C12H12ClNO4/c1-18-10-3-2-8(13)5-9(10)14-6-7(12(16)17)4-11(14)15/h2-3,5,7H,4,6H2,1H3,(H,16,17)
• InChIKey: QLLPDFKYJGBZCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63675-21-8
• MDL Number: MFCD04989732
• PubChem SID: 162063869
• PubChem CID: 4533987

CALCULATED PROPERTIES

• Acid pKa: 3.6859913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6852893
• LogD (pH = 7.4): -2.1840124
• Log P: 1.1270506
• Molar Refractivity: 64.2861 cm^3
• Polarizability: 25.029348 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 2.565

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%