3-aminoazepan-2-one

• ChemBase ID: 69458
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: C1(=O)C(CCCCN1)N
• Canonical SMILES: O=C1NCCCCC1N
• InChI: InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)
• InChIKey: BOWUOGIPSRVRSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminoazepan-2-one
• IUPAC Traditional name: α-amino-epsilon-caprolactam
• Synonyms: Alpha-Amino-omega-caprolactam; DL-alpha-Amino-epsilon-caprolactam; 3-Aminoazepan-2-one

Database IDs

• CAS Number: 671-42-1; 17929-90-7
• MDL Number: MFCD00064475
• PubChem SID: 162035184
• PubChem CID: 102463

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

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): -0.53

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%