2-oxopiperidine-4-carboxylic acid

• ChemBase ID: 238192
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: C1(=O)NCCC(C(=O)O)C1
• Canonical SMILES: O=C1NCCC(C1)C(=O)O
• InChI: InChI=1S/C6H9NO3/c8-5-3-4(6(9)10)1-2-7-5/h4H,1-3H2,(H,7,8)(H,9,10)
• InChIKey: BKZYLQVOHBJVPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxopiperidine-4-carboxylic acid
• IUPAC Traditional name: 2-oxopiperidine-4-carboxylic acid
• Synonyms: 2-oxopiperidine-4-carboxylic acid

Database IDs

• CAS Number: 24537-50-6
• MDL Number: MFCD13659408
• PubChem SID: 164294102
• PubChem CID: 55286080

CALCULATED PROPERTIES

• LogD (pH = 7.4): -3.9530797
• Log P: -0.9122961
• Molar Refractivity: 33.0988 cm^3
• Polarizability: 12.907137 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.189189
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2412188

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): -1.096

Product Information

• Purity: 95%; 95+%