2-bromo-5-(1-methylpiperidin-4-yl)pyrazine hydrobromide

• ChemBase ID: 62650
• Molecular Formular: C10H15Br2N3
• Molecular Mass: 337.0542
• Monoisotopic Mass: 334.9632715
• SMILES: n1c(cnc(c1)Br)C1CCN(CC1)C.Br
• Canonical SMILES: CN1CCC(CC1)c1ncc(nc1)Br.Br
• InChI: InChI=1S/C10H14BrN3.BrH/c1-14-4-2-8(3-5-14)9-6-13-10(11)7-12-9;/h6-8H,2-5H2,1H3;1H
• InChIKey: WICQIOOFYQTMMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(1-methylpiperidin-4-yl)pyrazine hydrobromide
• IUPAC Traditional name: 2-bromo-5-(1-methylpiperidin-4-yl)pyrazine hydrobromide
• Synonyms: 2-Bromo-5-(1-methyl-piperidin-4-yl)-pyrazine hydrobromide

Database IDs

• MDL Number: MFCD21606035
• PubChem SID: 162028389
• PubChem CID: 71298776

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7249489
• LogD (pH = 7.4): 0.030282535
• Log P: 1.1301715
• Molar Refractivity: 60.527 cm^3
• Polarizability: 23.15041 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false