2-oxo-2-(piperidin-1-yl)acetic acid

• ChemBase ID: 37699
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: C(=O)(N1CCCCC1)C(=O)O
• Canonical SMILES: O=C(C(=O)O)N1CCCCC1
• InChI: InChI=1S/C7H11NO3/c9-6(7(10)11)8-4-2-1-3-5-8/h1-5H2,(H,10,11)
• InChIKey: MGUUGECHSXIHBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-(piperidin-1-yl)acetic acid
• IUPAC Traditional name: oxo(piperidin-1-yl)acetic acid
• Synonyms: Oxo(piperidin-1-yl)acetic acid; oxo(1-piperidinyl)acetic acid

Database IDs

• CAS Number: 4706-33-6
• MDL Number: MFCD06740188
• PubChem SID: 161001006
• PubChem CID: 7174533

CALCULATED PROPERTIES

• Acid pKa: 3.172172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1120017
• LogD (pH = 7.4): -3.229297
• Log P: 0.22702408
• Molar Refractivity: 38.1962 cm^3
• Polarizability: 14.72032 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false