3-(azepan-1-yl)-1-(4-bromophenyl)propan-1-one hydrochloride

• ChemBase ID: 121872
• Molecular Formular: C15H21BrClNO
• Molecular Mass: 346.69034
• Monoisotopic Mass: 345.04950398
• SMILES: N1(CCC(=O)c2ccc(cc2)Br)CCCCCC1.Cl
• Canonical SMILES: O=C(c1ccc(cc1)Br)CCN1CCCCCC1.Cl
• InChI: InChI=1S/C15H20BrNO.ClH/c16-14-7-5-13(6-8-14)15(18)9-12-17-10-3-1-2-4-11-17;/h5-8H,1-4,9-12H2;1H
• InChIKey: WXSCSDDVCLQKHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepan-1-yl)-1-(4-bromophenyl)propan-1-one hydrochloride
• IUPAC Traditional name: 3-(azepan-1-yl)-1-(4-bromophenyl)propan-1-one hydrochloride
• Synonyms: 3-(azepan-1-yl)-1-(4-bromophenyl)propan-1-one hydrochloride

Database IDs

• PubChem SID: 162216225
• PubChem CID: 24843859

CALCULATED PROPERTIES

• Acid pKa: 15.667484
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.61955863
• LogD (pH = 7.4): 2.285607
• Log P: 3.723092
• Molar Refractivity: 78.955 cm^3
• Polarizability: 30.448809 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl