(3S)-3-aminoazepan-2-one

• ChemBase ID: 118924
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: C1(=O)NCCCC[C@@H]1N
• Canonical SMILES: O=C1NCCCC[C@@H]1N
• InChI: InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m0/s1
• InChIKey: BOWUOGIPSRVRSJ-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-aminoazepan-2-one
• IUPAC Traditional name: L-lysine 1,6-lactam
• Synonyms: (S)-3-aminoazepan-2-one

Database IDs

• CAS Number: 21568-87-6
• PubChem SID: 162107358
• PubChem CID: 440599

CALCULATED PROPERTIES

• Acid pKa: 14.644946
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3519342
• LogD (pH = 7.4): -1.7418996
• Log P: -0.66841966
• Molar Refractivity: 34.6096 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds