1-(3-aminopropyl)azepan-2-one

• ChemBase ID: 114847
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: N1(C(=O)CCCCC1)CCCN
• Canonical SMILES: NCCCN1CCCCCC1=O
• InChI: InChI=1S/C9H18N2O/c10-6-4-8-11-7-3-1-2-5-9(11)12/h1-8,10H2
• InChIKey: IZYZHQOYVLYGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropyl)azepan-2-one
• IUPAC Traditional name: 1-(3-aminopropyl)azepan-2-one
• Synonyms: 1-(3-Amino-propyl)-azepan-2-one; 1-(3-aminopropyl)azepan-2-one

Database IDs

• CAS Number: 24566-95-8
• MDL Number: MFCD00036060
• PubChem SID: 162099778
• PubChem CID: 90542

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2123413
• LogD (pH = 7.4): -2.4880347
• Log P: -0.20381998
• Molar Refractivity: 49.1718 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 175°C
• Partition Coefficient: 0.202
• Hydrophobicity(logP): 0.552

Product Information

• Purity: 95%; 95+%