(3S)-3-aminopiperidin-2-one hydrochloride

• ChemBase ID: 797942
• Molecular Formular: C5H11ClN2O
• Molecular Mass: 150.60664
• Monoisotopic Mass: 150.05599066
• SMILES: Cl.C1CCNC(=O)[C@H]1N
• Canonical SMILES: O=C1NCCC[C@@H]1N.Cl
• InChI: InChI=1S/C5H10N2O.ClH/c6-4-2-1-3-7-5(4)8;/h4H,1-3,6H2,(H,7,8);1H/t4-;/m0./s1
• InChIKey: NLAYLURYAOXTTE-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-aminopiperidin-2-one hydrochloride
• IUPAC Traditional name: (S)-3-amino-2-piperidinon hydrochloride
• Synonyms: (S)-3-aminopiperidin-2-one hydrochloride

Database IDs

• CAS Number: 42538-31-8

CALCULATED PROPERTIES

• Acid pKa: 14.55132
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.7957282
• LogD (pH = 7.4): -2.1851985
• Log P: -1.1129884
• Molar Refractivity: 30.0086 cm^3
• Polarizability: 11.95924 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%