1-(azepan-1-yl)propan-2-one hydrochloride

• ChemBase ID: 33087
• Molecular Formular: C9H18ClNO
• Molecular Mass: 191.69832
• Monoisotopic Mass: 191.10769188
• SMILES: N1(CC(=O)C)CCCCCC1.Cl
• Canonical SMILES: CC(=O)CN1CCCCCC1.Cl
• InChI: InChI=1S/C9H17NO.ClH/c1-9(11)8-10-6-4-2-3-5-7-10;/h2-8H2,1H3;1H
• InChIKey: LXVFOCILDUHSCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)propan-2-one hydrochloride
• IUPAC Traditional name: 1-(azepan-1-yl)propan-2-one hydrochloride
• Synonyms: 1-Azepan-1-ylacetone hydrochloride

Database IDs

• MDL Number: MFCD09864566
• PubChem SID: 160996394
• PubChem CID: 44118521

CALCULATED PROPERTIES

• Acid pKa: 18.36911
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4788235
• LogD (pH = 7.4): 0.28848636
• Log P: 1.292713
• Molar Refractivity: 46.3668 cm^3
• Polarizability: 18.177366 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false