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

• ChemBase ID: 13129
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C12H13NO4/c1-17-10-4-2-3-9(6-10)13-7-8(12(15)16)5-11(13)14/h2-4,6,8H,5,7H2,1H3,(H,15,16)
• InChIKey: UFHSYKGLJVRMNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63674-47-5
• MDL Number: MFCD01630406
• PubChem SID: 160976436
• PubChem CID: 2918944

CALCULATED PROPERTIES

• Acid pKa: 3.8928936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0895396
• LogD (pH = 7.4): -2.6942422
• Log P: 0.5230059
• Molar Refractivity: 59.4813 cm^3
• Polarizability: 23.094355 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Partition Coefficient: 0.447
• Hydrophobicity(logP): 1.725

Safety Information

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

Product Information

• Purity: 95%; 95+%