1-(azepan-1-yl)-2-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 35450
• Molecular Formular: C12H23N3O
• Molecular Mass: 225.33052
• Monoisotopic Mass: 225.18411237
• SMILES: C(=O)(N1CCCCCC1)CN1CCNCC1
• Canonical SMILES: O=C(N1CCCCCC1)CN1CCNCC1
• InChI: InChI=1S/C12H23N3O/c16-12(11-14-9-5-13-6-10-14)15-7-3-1-2-4-8-15/h13H,1-11H2
• InChIKey: RGAKLRHYGVJQAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-2-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(azepan-1-yl)-2-(piperazin-1-yl)ethanone
• Synonyms: 1-(azepan-1-yl)-2-(piperazin-1-yl)ethanone; 1-(Piperazin-1-ylacetyl)azepane

Database IDs

• CAS Number: 39890-47-6
• MDL Number: MFCD07685910
• PubChem SID: 160998757
• PubChem CID: 7131459

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9593215
• LogD (pH = 7.4): -1.4573568
• Log P: 0.06756873
• Molar Refractivity: 65.1867 cm^3
• Polarizability: 25.634712 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 0.935

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%