6-oxopiperidine-3-carboxylic acid

• ChemBase ID: 259163
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: C1(C(=O)O)CNC(=O)CC1
• Canonical SMILES: O=C1CCC(CN1)C(=O)O
• InChI: InChI=1S/C6H9NO3/c8-5-2-1-4(3-7-5)6(9)10/h4H,1-3H2,(H,7,8)(H,9,10)
• InChIKey: LWZUSLUUMWDITR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxopiperidine-3-carboxylic acid
• IUPAC Traditional name: 6-oxopiperidine-3-carboxylic acid
• Synonyms: 6-oxopiperidine-3-carboxylic acid

Database IDs

• CAS Number: 22540-50-7
• MDL Number: MFCD08059985
• PubChem SID: 164315073
• PubChem CID: 560090

CALCULATED PROPERTIES

• Acid pKa: 4.1784396
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0955002
• LogD (pH = 7.4): -3.804399
• Log P: -0.75638866
• Molar Refractivity: 32.9448 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: 174 - 176°C
• Hydrophobicity(logP): -1.096

Product Information

• Purity: 95%; 95+%