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

• ChemBase ID: 62078
• Molecular Formular: C15H23BrN2
• Molecular Mass: 311.26052
• Monoisotopic Mass: 310.10446075
• SMILES: N1(CCC(Cc2nc(Br)ccc2)CCC1)C(C)C
• Canonical SMILES: Brc1cccc(n1)CC1CCCN(CC1)C(C)C
• InChI: InChI=1S/C15H23BrN2/c1-12(2)18-9-4-5-13(8-10-18)11-14-6-3-7-15(16)17-14/h3,6-7,12-13H,4-5,8-11H2,1-2H3
• InChIKey: DIUMGBUTROKTHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21605784
• PubChem SID: 162027817
• PubChem CID: 66509260

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.28384987
• LogD (pH = 7.4): 1.0886365
• Log P: 3.7543972
• Molar Refractivity: 81.0274 cm^3
• Polarizability: 31.30494 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false