2-bromo-6-(1H-pyrazol-1-yl)pyridine

• ChemBase ID: 88985
• Molecular Formular: C8H6BrN3
• Molecular Mass: 224.05734
• Monoisotopic Mass: 222.97450921
• SMILES: n1c(cccc1n1cccn1)Br
• Canonical SMILES: Brc1cccc(n1)n1cccn1
• InChI: InChI=1S/C8H6BrN3/c9-7-3-1-4-8(11-7)12-6-2-5-10-12/h1-6H
• InChIKey: LPRJOZJWALGJGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-(1H-pyrazol-1-yl)pyridine
• IUPAC Traditional name: 2-bromo-6-(pyrazol-1-yl)pyridine
• Synonyms: 2-Bromo-6-(1H-pyrazol-1-yl)pyridine 97%; 2-bromo-6-(1H-pyrazol-1-yl)pyridine

Database IDs

• CAS Number: 123640-41-5
• MDL Number: MFCD07368535
• PubChem SID: 162075871
• PubChem CID: 7060529

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4100869
• LogD (pH = 7.4): 2.4101236
• Log P: 2.410124
• Molar Refractivity: 51.0413 cm^3
• Polarizability: 18.734423 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-68°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%; 98%