1-(5-bromopyridin-2-yl)-4-methylpiperazine

• ChemBase ID: 48656
• Molecular Formular: C10H14BrN3
• Molecular Mass: 256.14226
• Monoisotopic Mass: 255.03710946
• SMILES: N1(c2ncc(cc2)Br)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cn1)Br
• InChI: InChI=1S/C10H14BrN3/c1-13-4-6-14(7-5-13)10-3-2-9(11)8-12-10/h2-3,8H,4-7H2,1H3
• InChIKey: QMRHAZARKSZMCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromopyridin-2-yl)-4-methylpiperazine
• IUPAC Traditional name: 1-(5-bromopyridin-2-yl)-4-methylpiperazine
• Synonyms: 5-Bromo-2-(4-methylpiperazin-1-yl)pyridine; 1-(5-Bromo-2-pyridinyl)-4-methylpiperazine

Database IDs

• CAS Number: 364794-58-1
• MDL Number: MFCD07368225
• PubChem SID: 162053419
• PubChem CID: 16414206

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.0955051
• LogD (pH = 7.4): 1.7289622
• Log P: 2.073947
• Molar Refractivity: 62.3161 cm^3
• Polarizability: 23.346323 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%