2-(4-oxopiperidin-1-yl)acetic acid

• ChemBase ID: 812028
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: C(C(=O)O)N1CCC(=O)CC1
• Canonical SMILES: OC(=O)CN1CCC(=O)CC1
• InChI: InChI=1S/C7H11NO3/c9-6-1-3-8(4-2-6)5-7(10)11/h1-5H2,(H,10,11)
• InChIKey: ZBUSEZWKXFKLCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxopiperidin-1-yl)acetic acid
• IUPAC Traditional name: (4-oxopiperidin-1-yl)acetic acid
• Synonyms: (4-OXO-PIPERIDIN-1-YL)-ACETIC ACID

Database IDs

• CAS Number: 218772-96-4

CALCULATED PROPERTIES

• Acid pKa: 1.442489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9789689
• LogD (pH = 7.4): -3.2086039
• Log P: -2.9757965
• Molar Refractivity: 38.5481 cm^3
• Polarizability: 15.082534 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%