1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 17304
• Molecular Formular: C13H15NO5
• Molecular Mass: 265.2619
• Monoisotopic Mass: 265.09502259
• SMILES: c1(N2CC(CC2=O)C(=O)O)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C13H15NO5/c1-18-9-3-4-10(11(6-9)19-2)14-7-8(13(16)17)5-12(14)15/h3-4,6,8H,5,7H2,1-2H3,(H,16,17)
• InChIKey: MXNQXFPGGPZDQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(2,4-Dimethoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid; 1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03867080
• PubChem SID: 160980611
• PubChem CID: 3160060

CALCULATED PROPERTIES

• Acid pKa: 3.5535398
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.574812
• LogD (pH = 7.4): -2.9933596
• Log P: 0.36533466
• Molar Refractivity: 65.9445 cm^3
• Polarizability: 25.646069 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 1.764

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%