1-[4-(azepan-1-yl)phenyl]ethan-1-one

• ChemBase ID: 73876
• Molecular Formular: C14H19NO
• Molecular Mass: 217.30676
• Monoisotopic Mass: 217.14666423
• SMILES: N1(c2ccc(cc2)C(=O)C)CCCCCC1
• Canonical SMILES: CC(=O)c1ccc(cc1)N1CCCCCC1
• InChI: InChI=1S/C14H19NO/c1-12(16)13-6-8-14(9-7-13)15-10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3
• InChIKey: DAGCDTAHALGDJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(azepan-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(azepan-1-yl)phenyl]ethanone
• Synonyms: (4-Azepan-1-ylphenyl)ethan-1-one; 1-(4-azepan-1-ylphenyl)ethanone

Database IDs

• CAS Number: 26586-40-3
• MDL Number: MFCD04639769
• PubChem SID: 162038795
• PubChem CID: 2423928

CALCULATED PROPERTIES

• Acid pKa: 16.566345
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.899172
• LogD (pH = 7.4): 2.9334173
• Log P: 2.933872
• Molar Refractivity: 67.6324 cm^3
• Polarizability: 25.532633 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.809

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%