4-[(6-bromopyridin-2-yl)methyl]-1-methylazepane

• ChemBase ID: 62088
• Molecular Formular: C13H19BrN2
• Molecular Mass: 283.20736
• Monoisotopic Mass: 282.07316062
• SMILES: n1c(Br)cccc1CC1CCN(CCC1)C
• Canonical SMILES: CN1CCCC(CC1)Cc1cccc(n1)Br
• InChI: InChI=1S/C13H19BrN2/c1-16-8-3-4-11(7-9-16)10-12-5-2-6-13(14)15-12/h2,5-6,11H,3-4,7-10H2,1H3
• InChIKey: CSVYXRDUGFGVCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-bromopyridin-2-yl)methyl]-1-methylazepane
• IUPAC Traditional name: 4-[(6-bromopyridin-2-yl)methyl]-1-methylazepane
• Synonyms: 4-(6-Bromo-pyridin-2-ylmethyl)-1-methyl-azepane

Database IDs

• MDL Number: MFCD19691481
• PubChem SID: 162027827
• PubChem CID: 66509873

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.41913462
• LogD (pH = 7.4): 0.8167732
• Log P: 2.9810143
• Molar Refractivity: 71.86 cm^3
• Polarizability: 27.640566 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false