2-chloro-1-[2-(4-methoxyphenyl)azepan-1-yl]ethan-1-one

• ChemBase ID: 260537
• Molecular Formular: C15H20ClNO2
• Molecular Mass: 281.7778
• Monoisotopic Mass: 281.11825657
• SMILES: N1(C(=O)CCl)C(c2ccc(cc2)OC)CCCCC1
• Canonical SMILES: COc1ccc(cc1)C1CCCCCN1C(=O)CCl
• InChI: InChI=1S/C15H20ClNO2/c1-19-13-8-6-12(7-9-13)14-5-3-2-4-10-17(14)15(18)11-16/h6-9,14H,2-5,10-11H2,1H3
• InChIKey: VNVKUURVYHIZFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[2-(4-methoxyphenyl)azepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone
• Synonyms: 2-chloro-1-[2-(4-methoxyphenyl)azepan-1-yl]ethan-1-one

Database IDs

• MDL Number: MFCD18838625
• PubChem SID: 164316447
• PubChem CID: 54592454

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8759112
• LogD (pH = 7.4): 2.8759112
• Log P: 2.8759112
• Molar Refractivity: 76.5015 cm^3
• Polarizability: 29.879807 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.63

Product Information

• Purity: 95%