2-(2-oxopiperidin-1-yl)acetic acid

• ChemBase ID: 24658
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: N1(C(=O)CCCC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCCCC1=O
• InChI: InChI=1S/C7H11NO3/c9-6-3-1-2-4-8(6)5-7(10)11/h1-5H2,(H,10,11)
• InChIKey: LKYYGCNRZKZWLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxopiperidin-1-yl)acetic acid
• IUPAC Traditional name: (2-oxopiperidin-1-yl)acetic acid
• Synonyms: (2-Oxopiperidin-1-yl)acetic acid

Database IDs

• CAS Number: 72253-28-2
• MDL Number: MFCD00962837
• PubChem SID: 160987965
• PubChem CID: 3760176

CALCULATED PROPERTIES

• Acid pKa: 3.9427447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9979079
• LogD (pH = 7.4): -3.6243668
• Log P: -0.43338126
• Molar Refractivity: 37.8402 cm^3
• Polarizability: 14.72032 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.199

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%