1-(3-bromo-5-methylpyridin-2-yl)piperazine

• ChemBase ID: 290910
• Molecular Formular: C10H14BrN3
• Molecular Mass: 256.14226
• Monoisotopic Mass: 255.03710946
• SMILES: Cc1cnc(N2CCNCC2)c(Br)c1
• Canonical SMILES: Cc1cnc(c(c1)Br)N1CCNCC1
• InChI: InChI=1S/C10H14BrN3/c1-8-6-9(11)10(13-7-8)14-4-2-12-3-5-14/h6-7,12H,2-5H2,1H3
• InChIKey: KSLBPFNANUOETD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-5-methylpyridin-2-yl)piperazine
• IUPAC Traditional name: 1-(3-bromo-5-methylpyridin-2-yl)piperazine
• Synonyms: 1-(3-Bromo-5-methylpyridin-2-yl)piperazine

Database IDs

• CAS Number: 1187386-35-1
• PubChem SID: 180676441
• PubChem CID: 46739710

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7524762
• LogD (pH = 7.4): 0.8254765
• Log P: 2.2043204
• Molar Refractivity: 62.0626 cm^3
• Polarizability: 23.27903 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%