2-(2-bromophenyl)azepane

• ChemBase ID: 235178
• Molecular Formular: C12H16BrN
• Molecular Mass: 254.16614
• Monoisotopic Mass: 253.04661152
• SMILES: c1(C2NCCCCC2)c(Br)cccc1
• Canonical SMILES: Brc1ccccc1C1CCCCCN1
• InChI: InChI=1S/C12H16BrN/c13-11-7-4-3-6-10(11)12-8-2-1-5-9-14-12/h3-4,6-7,12,14H,1-2,5,8-9H2
• InChIKey: SNRBUTFTTGDGDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenyl)azepane
• IUPAC Traditional name: 2-(2-bromophenyl)azepane
• Synonyms: 2-(2-bromophenyl)azepane

Database IDs

• MDL Number: MFCD02663735
• PubChem SID: 164291088
• PubChem CID: 4279746

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.61243534
• LogD (pH = 7.4): 2.076791
• Log P: 3.655049
• Molar Refractivity: 63.342 cm^3
• Polarizability: 24.85441 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.915

Product Information

• Purity: 95%