1-[(5-bromopyridin-3-yl)methyl]-4-methylpiperazine

• ChemBase ID: 796541
• Molecular Formular: C11H16BrN3
• Molecular Mass: 270.16884
• Monoisotopic Mass: 269.05275953
• SMILES: C1CN(CCN1Cc1cncc(c1)Br)C
• Canonical SMILES: CN1CCN(CC1)Cc1cncc(c1)Br
• InChI: InChI=1S/C11H16BrN3/c1-14-2-4-15(5-3-14)9-10-6-11(12)8-13-7-10/h6-8H,2-5,9H2,1H3
• InChIKey: MHLYUHYLQWGTHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-bromopyridin-3-yl)methyl]-4-methylpiperazine
• IUPAC Traditional name: 1-[(5-bromopyridin-3-yl)methyl]-4-methylpiperazine
• Synonyms: 1-((5-BroMopyridin-3-yl)Methyl)-4-Methylpiperazine

Database IDs

• CAS Number: 1160924-36-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1107881
• LogD (pH = 7.4): 0.6478414
• Log P: 1.3128424
• Molar Refractivity: 66.1167 cm^3
• Polarizability: 25.530458 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%