1-(5-bromopyridin-2-yl)azepane

• ChemBase ID: 48658
• Molecular Formular: C11H15BrN2
• Molecular Mass: 255.1542
• Monoisotopic Mass: 254.04186049
• SMILES: c1(N2CCCCCC2)ncc(cc1)Br
• Canonical SMILES: Brc1ccc(nc1)N1CCCCCC1
• InChI: InChI=1S/C11H15BrN2/c12-10-5-6-11(13-9-10)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2
• InChIKey: MTYJNKMYXIMVFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromopyridin-2-yl)azepane
• IUPAC Traditional name: 1-(5-bromopyridin-2-yl)azepane
• Synonyms: 1-(5-Bromo-2-pyridinyl)azepane

Database IDs

• MDL Number: MFCD11923073
• PubChem SID: 162053421
• PubChem CID: 39357230

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.465458
• LogD (pH = 7.4): 3.5210025
• Log P: 3.5217621
• Molar Refractivity: 63.009 cm^3
• Polarizability: 23.64058 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false