3-amino-1-(azepan-1-yl)propan-1-one

• ChemBase ID: 266443
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: C(=O)(N1CCCCCC1)CCN
• Canonical SMILES: NCCC(=O)N1CCCCCC1
• InChI: InChI=1S/C9H18N2O/c10-6-5-9(12)11-7-3-1-2-4-8-11/h1-8,10H2
• InChIKey: WADIBBBJYAFYCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(azepan-1-yl)propan-1-one
• IUPAC Traditional name: 3-amino-1-(azepan-1-yl)propan-1-one
• Synonyms: 3-amino-1-(azepan-1-yl)propan-1-one

Database IDs

• MDL Number: MFCD09036525
• PubChem SID: 164322353
• PubChem CID: 16791857

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9091704
• LogD (pH = 7.4): -1.6864327
• Log P: 0.024881493
• Molar Refractivity: 49.0614 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.518

Product Information

• Purity: 95%