1-methyl-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 11389
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: C1(C(=O)O)CN(C(=O)C1)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)C
• InChI: InChI=1S/C6H9NO3/c1-7-3-4(6(9)10)2-5(7)8/h4H,2-3H2,1H3,(H,9,10)
• InChIKey: YHDZDIPQCVCIJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-Methyl-5-oxo-pyrrolidine-3-carboxylic acid; 1-Methyl-5-oxopyrrolidine-3-carboxylic acid 97%; 1-methyl-5-oxopyrrolidine-3-carboxylic acid; 1-methyl-5-oxo-3-pyrrolidinecarboxylic acid

Database IDs

• CAS Number: 42346-68-9
• MDL Number: MFCD00014102
• PubChem SID: 160974696
• PubChem CID: 122766

CALCULATED PROPERTIES

• Acid pKa: 4.1717415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.322747
• LogD (pH = 7.4): -4.029765
• Log P: -0.9772813
• Molar Refractivity: 33.2405 cm^3
• Polarizability: 12.907137 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C; 152-155°C
• Hydrophobicity(logP): -0.106

Safety Information

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

Product Information

• Purity: 95%