1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 13515
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C12H13NO4/c1-17-10-4-2-9(3-5-10)13-7-8(12(15)16)6-11(13)14/h2-5,8H,6-7H2,1H3,(H,15,16)
• InChIKey: JIKAEHOGWAHVIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(4-Methoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid; 1-(4-Methoxyphenyl)pyrrolidin-2-one-4-carboxylic acid; 1-(4-Methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 56617-47-1
• MDL Number: MFCD00227562
• PubChem SID: 160976822
• PubChem CID: 2736758

CALCULATED PROPERTIES

• Acid pKa: 3.6816435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2935339
• LogD (pH = 7.4): -2.78977
• Log P: 0.5230059
• Molar Refractivity: 59.4813 cm^3
• Polarizability: 23.093586 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Partition Coefficient: 0.41
• Hydrophobicity(logP): 1.725

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%