1-[(5-bromopyridin-2-yl)methyl]piperazine dihydrochloride

• ChemBase ID: 273593
• Molecular Formular: C10H16BrCl2N3
• Molecular Mass: 329.06414
• Monoisotopic Mass: 326.99046489
• SMILES: n1c(CN2CCNCC2)ccc(c1)Br.Cl.Cl
• Canonical SMILES: Brc1ccc(nc1)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C10H14BrN3.2ClH/c11-9-1-2-10(13-7-9)8-14-5-3-12-4-6-14;;/h1-2,7,12H,3-6,8H2;2*1H
• InChIKey: SZAHNDGTLZGBNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18785519
• PubChem SID: 164329503
• PubChem CID: 54592881

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1047492
• LogD (pH = 7.4): -0.79209125
• Log P: 1.0112664
• Molar Refractivity: 60.2998 cm^3
• Polarizability: 23.705753 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.325

Product Information

• Purity: 95%