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

• ChemBase ID: 62631
• Molecular Formular: C13H19BrN2O2S
• Molecular Mass: 347.27116
• Monoisotopic Mass: 346.03506086
• SMILES: S(=O)(=O)(N1CCC(Cc2nc(Br)ccc2)CCC1)C
• Canonical SMILES: Brc1cccc(n1)CC1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C13H19BrN2O2S/c1-19(17,18)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: HNDYKSGIKOOXFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19691540
• PubChem SID: 162028370
• PubChem CID: 66509862

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7028247
• LogD (pH = 7.4): 1.7029458
• Log P: 1.7029474
• Molar Refractivity: 79.7322 cm^3
• Polarizability: 31.567226 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false