2-bromo-5-(1-methanesulfonylpiperidin-4-yl)pyrazine

• ChemBase ID: 62617
• Molecular Formular: C10H14BrN3O2S
• Molecular Mass: 320.20606
• Monoisotopic Mass: 318.9990097
• SMILES: S(=O)(=O)(N1CCC(c2ncc(nc2)Br)CC1)C
• Canonical SMILES: Brc1ncc(nc1)C1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C10H14BrN3O2S/c1-17(15,16)14-4-2-8(3-5-14)9-6-13-10(11)7-12-9/h6-8H,2-5H2,1H3
• InChIKey: CYNPYQIEECLADQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19691555
• PubChem SID: 162028356
• PubChem CID: 66509914

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.1478954
• LogD (pH = 7.4): -0.14789526
• Log P: -0.14789526
• Molar Refractivity: 68.3992 cm^3
• Polarizability: 27.196516 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false