1-(5-bromo-3-methylpyridin-2-yl)azepane

• ChemBase ID: 48629
• Molecular Formular: C12H17BrN2
• Molecular Mass: 269.18078
• Monoisotopic Mass: 268.05751055
• SMILES: c1(ncc(cc1C)Br)N1CCCCCC1
• Canonical SMILES: Brc1cnc(c(c1)C)N1CCCCCC1
• InChI: InChI=1S/C12H17BrN2/c1-10-8-11(13)9-14-12(10)15-6-4-2-3-5-7-15/h8-9H,2-7H2,1H3
• InChIKey: GWGWFRKNWMTQMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-3-methylpyridin-2-yl)azepane
• IUPAC Traditional name: 1-(5-bromo-3-methylpyridin-2-yl)azepane
• Synonyms: 1-(5-Bromo-3-methyl-2-pyridinyl)azepane

Database IDs

• MDL Number: MFCD13561923
• PubChem SID: 162053392
• PubChem CID: 53408176

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8898838
• LogD (pH = 7.4): 4.032988
• Log P: 4.0351834
• Molar Refractivity: 68.0502 cm^3
• Polarizability: 25.393366 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