4-[(5-bromopyrazin-2-yl)methyl]-1-methanesulfonylazepane

• ChemBase ID: 62778
• Molecular Formular: C12H18BrN3O2S
• Molecular Mass: 348.25922
• Monoisotopic Mass: 347.03030983
• SMILES: S(=O)(=O)(N1CCC(Cc2ncc(nc2)Br)CCC1)C
• Canonical SMILES: Brc1ncc(nc1)CC1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C12H18BrN3O2S/c1-19(17,18)16-5-2-3-10(4-6-16)7-11-8-15-12(13)9-14-11/h8-10H,2-7H2,1H3
• InChIKey: CTKYSMIUVRTPAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-bromopyrazin-2-yl)methyl]-1-methanesulfonylazepane
• IUPAC Traditional name: 4-[(5-bromopyrazin-2-yl)methyl]-1-methanesulfonylazepane
• Synonyms: 4-(5-Bromo-pyrazin-2-ylmethyl)-1-methanesulfonyl-azepane

Database IDs

• MDL Number: MFCD19691557
• PubChem SID: 162028517
• PubChem CID: 66509925

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.48527294
• LogD (pH = 7.4): 0.48527488
• Log P: 0.48527488
• Molar Refractivity: 77.5753 cm^3
• Polarizability: 30.749186 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false