3-(4-bromophenyl)azepane

• ChemBase ID: 117102
• Molecular Formular: C12H16BrN
• Molecular Mass: 254.16614
• Monoisotopic Mass: 253.04661152
• SMILES: N1CC(c2ccc(cc2)Br)CCCC1
• Canonical SMILES: Brc1ccc(cc1)C1CCCCNC1
• InChI: InChI=1S/C12H16BrN/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: GDBMOQICGKDTFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21092013
• PubChem SID: 162101945
• PubChem CID: 56724844

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.13849486
• LogD (pH = 7.4): 0.6078983
• Log P: 3.3695858
• Molar Refractivity: 63.6258 cm^3
• Polarizability: 24.781546 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.404

Product Information

• Purity: 95%