1-(5-bromo-6-methylpyridin-2-yl)piperazine hydrochloride

• ChemBase ID: 290583
• Molecular Formular: C10H15BrClN3
• Molecular Mass: 292.6032
• Monoisotopic Mass: 291.01378718
• SMILES: Cc1c(Br)ccc(N2CCNCC2)n1.Cl
• Canonical SMILES: Cc1nc(ccc1Br)N1CCNCC1.Cl
• InChI: InChI=1S/C10H14BrN3.ClH/c1-8-9(11)2-3-10(13-8)14-6-4-12-5-7-14;/h2-3,12H,4-7H2,1H3;1H
• InChIKey: YDTHXIFPWDWGQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-6-methylpyridin-2-yl)piperazine hydrochloride
• IUPAC Traditional name: 1-(5-bromo-6-methylpyridin-2-yl)piperazine hydrochloride
• Synonyms: 1-(5-Bromo-6-methylpyridin-2-yl)piperazine hydrochloride

Database IDs

• CAS Number: 1187386-04-4
• PubChem SID: 180676114
• PubChem CID: 46739819

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1509365
• LogD (pH = 7.4): 0.41932902
• Log P: 1.8222692
• Molar Refractivity: 61.6129 cm^3
• Polarizability: 23.27629 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%