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

• ChemBase ID: 235430
• Molecular Formular: C14H20ClNO
• Molecular Mass: 253.7677
• Monoisotopic Mass: 253.12334195
• SMILES: C(=O)(CC1NCCCCC1)c1ccccc1.Cl
• Canonical SMILES: O=C(c1ccccc1)CC1CCCCCN1.Cl
• InChI: InChI=1S/C14H19NO.ClH/c16-14(12-7-3-1-4-8-12)11-13-9-5-2-6-10-15-13;/h1,3-4,7-8,13,15H,2,5-6,9-11H2;1H
• InChIKey: RCQANLGRNJPJJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-2-yl)-1-phenylethan-1-one hydrochloride
• IUPAC Traditional name: 2-(azepan-2-yl)-1-phenylethanone hydrochloride
• Synonyms: 2-(azepan-2-yl)-1-phenylethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD22196394
• PubChem SID: 164291340
• PubChem CID: 71755510

CALCULATED PROPERTIES

• Acid pKa: 16.026678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5770392
• LogD (pH = 7.4): 0.26002514
• Log P: 2.6310585
• Molar Refractivity: 65.7077 cm^3
• Polarizability: 25.931816 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 3.029

Product Information

• Purity: 95%