3-(4-chlorophenyl)azepane

• ChemBase ID: 117101
• Molecular Formular: C12H16ClN
• Molecular Mass: 209.71514
• Monoisotopic Mass: 209.0971272
• SMILES: N1CC(c2ccc(cc2)Cl)CCCC1
• Canonical SMILES: Clc1ccc(cc1)C1CCCCNC1
• InChI: InChI=1S/C12H16ClN/c13-12-6-4-10(5-7-12)11-3-1-2-8-14-9-11/h4-7,11,14H,1-3,8-9H2
• InChIKey: PTYCKRPJEOXPQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)azepane
• IUPAC Traditional name: 3-(4-chlorophenyl)azepane
• Synonyms: 3-(4-chlorophenyl)azepane

Database IDs

• MDL Number: MFCD21092012
• PubChem SID: 162101991
• PubChem CID: 56724843

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.025958939
• LogD (pH = 7.4): 0.44997293
• Log P: 3.2048779
• Molar Refractivity: 60.8078 cm^3
• Polarizability: 23.95978 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.198

Product Information

• Purity: 95%