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

• ChemBase ID: 290914
• Molecular Formular: C10H14BrN3
• Molecular Mass: 256.14226
• Monoisotopic Mass: 255.03710946
• SMILES: CN1CCN(c2nccc(Br)c2)CC1
• Canonical SMILES: CN1CCN(CC1)c1nccc(c1)Br
• InChI: InChI=1S/C10H14BrN3/c1-13-4-6-14(7-5-13)10-8-9(11)2-3-12-10/h2-3,8H,4-7H2,1H3
• InChIKey: PCVKEOQZVDCNGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromopyridin-2-yl)-4-methylpiperazine
• IUPAC Traditional name: 1-(4-bromopyridin-2-yl)-4-methylpiperazine
• Synonyms: 1-(4-Bromopyridin-2-yl)-4-methylpiperazine

Database IDs

• CAS Number: 1060812-92-1
• PubChem SID: 180676445
• PubChem CID: 45787917

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.11096277
• LogD (pH = 7.4): 1.7431148
• Log P: 2.073947
• Molar Refractivity: 62.3161 cm^3
• Polarizability: 23.342157 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%