2-bromo-5-[(1-methanesulfonylpiperidin-4-yl)methyl]pyrazine

• ChemBase ID: 62676
• Molecular Formular: C11H16BrN3O2S
• Molecular Mass: 334.23264
• Monoisotopic Mass: 333.01465977
• SMILES: S(=O)(=O)(N1CCC(Cc2ncc(nc2)Br)CC1)C
• Canonical SMILES: Brc1ncc(nc1)CC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C11H16BrN3O2S/c1-18(16,17)15-4-2-9(3-5-15)6-10-7-14-11(12)8-13-10/h7-9H,2-6H2,1H3
• InChIKey: LJGQYIPNOYKMEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-[(1-methanesulfonylpiperidin-4-yl)methyl]pyrazine
• IUPAC Traditional name: 2-bromo-5-[(1-methanesulfonylpiperidin-4-yl)methyl]pyrazine
• Synonyms: 2-Bromo-5-(1-methanesulfonyl-piperidin-4-ylmethyl)-pyrazine

Database IDs

• MDL Number: MFCD19691556
• PubChem SID: 162028415
• PubChem CID: 66509924

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.04070429
• LogD (pH = 7.4): 0.040706202
• Log P: 0.04070623
• Molar Refractivity: 72.9743 cm^3
• Polarizability: 28.937391 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