1-(6-bromopyridin-2-yl)-4-methylpiperazine

• ChemBase ID: 816230
• Molecular Formular: C10H14BrN3
• Molecular Mass: 256.14226
• Monoisotopic Mass: 255.03710946
• SMILES: n1c(cccc1N1CCN(CC1)C)Br
• Canonical SMILES: CN1CCN(CC1)c1cccc(n1)Br
• InChI: InChI=1S/C10H14BrN3/c1-13-5-7-14(8-6-13)10-4-2-3-9(11)12-10/h2-4H,5-8H2,1H3
• InChIKey: KEYDJYZYBWRMLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-bromopyridin-2-yl)-4-methylpiperazine
• IUPAC Traditional name: 1-(6-bromopyridin-2-yl)-4-methylpiperazine
• Synonyms: 6-(4-METHYLPIPERAZIN-1-YL)-2-BROMOPYRIDINE

Database IDs

• CAS Number: 153976-27-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.29763198
• LogD (pH = 7.4): 1.9309663
• Log P: 2.279469
• Molar Refractivity: 63.1583 cm^3
• Polarizability: 23.396702 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%