1-[(5-bromopyridin-3-yl)methyl]piperazine

• ChemBase ID: 795858
• Molecular Formular: C10H14BrN3
• Molecular Mass: 256.14226
• Monoisotopic Mass: 255.03710946
• SMILES: C1CNCCN1Cc1cncc(c1)Br
• Canonical SMILES: Brc1cncc(c1)CN1CCNCC1
• InChI: InChI=1S/C10H14BrN3/c11-10-5-9(6-13-7-10)8-14-3-1-12-2-4-14/h5-7,12H,1-4,8H2
• InChIKey: FXOPDUNJMYQHIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-bromopyridin-3-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(5-bromopyridin-3-yl)methyl]piperazine
• Synonyms: 1-((5-BroMopyridin-3-yl)Methyl)piperazine

Database IDs

• CAS Number: 1211591-45-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1870158
• LogD (pH = 7.4): -0.8742594
• Log P: 0.92979443
• Molar Refractivity: 60.822 cm^3
• Polarizability: 23.704971 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%