N-[4-(azepan-1-yl)phenyl]-2-chloroacetamide

• ChemBase ID: 13192
• Molecular Formular: C14H19ClN2O
• Molecular Mass: 266.76646
• Monoisotopic Mass: 266.11859092
• SMILES: C1N(CCCCC1)c1ccc(cc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)N1CCCCCC1
• InChI: InChI=1S/C14H19ClN2O/c15-11-14(18)16-12-5-7-13(8-6-12)17-9-3-1-2-4-10-17/h5-8H,1-4,9-11H2,(H,16,18)
• InChIKey: MGNASFRGYKAMPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(azepan-1-yl)phenyl]-2-chloroacetamide
• IUPAC Traditional name: N-[4-(azepan-1-yl)phenyl]-2-chloroacetamide
• Synonyms: N-(4-Azepan-1-yl-phenyl)-2-chloro-acetamide; N-(4-azepan-1-ylphenyl)-2-chloroacetamide

Database IDs

• CAS Number: 436087-23-9
• MDL Number: MFCD03446302
• PubChem SID: 160976499
• PubChem CID: 795858

CALCULATED PROPERTIES

• Acid pKa: 14.826639
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8049185
• LogD (pH = 7.4): 3.1446521
• Log P: 3.1512787
• Molar Refractivity: 76.8458 cm^3
• Polarizability: 28.488325 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.691

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%