1-(1,4-diazepan-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 45339
• Molecular Formular: C7H15ClN2O
• Molecular Mass: 178.6598
• Monoisotopic Mass: 178.08729079
• SMILES: N1(C(=O)C)CCCNCC1.Cl
• Canonical SMILES: CC(=O)N1CCNCCC1.Cl
• InChI: InChI=1S/C7H14N2O.ClH/c1-7(10)9-5-2-3-8-4-6-9;/h8H,2-6H2,1H3;1H
• InChIKey: OMROXHFOTOCDAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-diazepan-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(1,4-diazepan-1-yl)ethanone hydrochloride
• Synonyms: 1-Acetyl-1,4-diazepane hydrochloride

Database IDs

• MDL Number: MFCD13248809
• PubChem SID: 162050102
• PubChem CID: 44236868

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.9381015
• LogD (pH = 7.4): -2.3054047
• Log P: -1.0589048
• Molar Refractivity: 39.8801 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false