1-(5-bromo-4-methylpyridin-2-yl)-4-methylpiperazine

• ChemBase ID: 48298
• Molecular Formular: C11H16BrN3
• Molecular Mass: 270.16884
• Monoisotopic Mass: 269.05275953
• SMILES: c1(N2CCN(CC2)C)ncc(c(c1)C)Br
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(c1)C)Br
• InChI: InChI=1S/C11H16BrN3/c1-9-7-11(13-8-10(9)12)15-5-3-14(2)4-6-15/h7-8H,3-6H2,1-2H3
• InChIKey: WCOZEBJJPANQBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-4-methylpyridin-2-yl)-4-methylpiperazine
• IUPAC Traditional name: 1-(5-bromo-4-methylpyridin-2-yl)-4-methylpiperazine
• Synonyms: 1-(5-Bromo-4-methyl-2-pyridinyl)-4-methylpiperazine

Database IDs

• CAS Number: 1219967-32-4
• MDL Number: MFCD09260437
• PubChem SID: 162053061
• PubChem CID: 51600269

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.57296526
• LogD (pH = 7.4): 2.2335076
• Log P: 2.5873685
• Molar Refractivity: 67.3573 cm^3
• Polarizability: 25.096846 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false