1-(5-bromopyridin-2-yl)piperazine dihydrochloride

• ChemBase ID: 257520
• Molecular Formular: C9H14BrCl2N3
• Molecular Mass: 315.03756
• Monoisotopic Mass: 312.97481482
• SMILES: c1(N2CCNCC2)ncc(cc1)Br.Cl.Cl
• Canonical SMILES: Brc1ccc(nc1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C9H12BrN3.2ClH/c10-8-1-2-9(12-7-8)13-5-3-11-4-6-13;;/h1-2,7,11H,3-6H2;2*1H
• InChIKey: LBVFHBCPACAANM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromopyridin-2-yl)piperazine dihydrochloride
• IUPAC Traditional name: 1-(5-bromopyridin-2-yl)piperazine dihydrochloride
• Synonyms: 1-(5-bromopyridin-2-yl)piperazine dihydrochloride

Database IDs

• MDL Number: MFCD11505471
• PubChem SID: 164313430
• PubChem CID: 42937490

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2725435
• LogD (pH = 7.4): 0.2937071
• Log P: 1.690899
• Molar Refractivity: 57.0214 cm^3
• Polarizability: 21.526709 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.081

Product Information

• Purity: 95%