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

• ChemBase ID: 290584
• Molecular Formular: C9H12BrN3
• Molecular Mass: 242.11568
• Monoisotopic Mass: 241.0214594
• SMILES: Brc1cc(N2CCNCC2)ncc1
• Canonical SMILES: Brc1ccnc(c1)N1CCNCC1
• InChI: InChI=1S/C9H12BrN3/c10-8-1-2-12-9(7-8)13-5-3-11-4-6-13/h1-2,7,11H,3-6H2
• InChIKey: CRQIQJZMQXBIHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1201643-59-5
• PubChem SID: 180676115
• PubChem CID: 53217355

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2718732
• LogD (pH = 7.4): 0.30162737
• Log P: 1.690899
• Molar Refractivity: 57.0214 cm^3
• Polarizability: 21.522581 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%