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

• ChemBase ID: 804678
• Molecular Formular: C10H14BrN3
• Molecular Mass: 256.14226
• Monoisotopic Mass: 255.03710946
• SMILES: n1c(cc(c(c1)Br)C)N1CCNCC1
• Canonical SMILES: Cc1cc(ncc1Br)N1CCNCC1
• InChI: InChI=1S/C10H14BrN3/c1-8-6-10(13-7-9(8)11)14-4-2-12-3-5-14/h6-7,12H,2-5H2,1H3
• InChIKey: KMVMTDWWYHSLGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-4-methylpyridin-2-yl)piperazine
• IUPAC Traditional name: 1-(5-bromo-4-methylpyridin-2-yl)piperazine
• Synonyms: 5-BROMO-2-(PIPERAZIN-1-YL)-4-METHYLPYRIDINE

Database IDs

• CAS Number: 944582-93-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7679603
• LogD (pH = 7.4): 0.8036606
• Log P: 2.2043204
• Molar Refractivity: 62.0626 cm^3
• Polarizability: 23.274612 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%