6-oxopiperidine-2-carboxylic acid

• ChemBase ID: 241069
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: N1C(=O)CCCC1C(=O)O
• Canonical SMILES: O=C1CCCC(N1)C(=O)O
• InChI: InChI=1S/C6H9NO3/c8-5-3-1-2-4(7-5)6(9)10/h4H,1-3H2,(H,7,8)(H,9,10)
• InChIKey: FZXCPFJMYOQZCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxopiperidine-2-carboxylic acid
• IUPAC Traditional name: 6-oxopiperidine-2-carboxylic acid
• Synonyms: 6-oxopiperidine-2-carboxylic acid; 6-Oxo-piperidine-2-carboxylic acid

Database IDs

• CAS Number: 3770-22-7
• MDL Number: MFCD06796545
• PubChem SID: 164296979
• PubChem CID: 3014237

CALCULATED PROPERTIES

• Acid pKa: 3.7701788
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.176104
• LogD (pH = 7.4): -3.7209208
• Log P: -0.44510102
• Molar Refractivity: 32.6888 cm^3
• Polarizability: 12.907137 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): -0.588

Product Information

• Purity: 95%; 95+%