2-bromo-5-(2H-1,2,3,4-tetrazol-5-yl)pyridine

• ChemBase ID: 810784
• Molecular Formular: C6H4BrN5
• Molecular Mass: 226.03346
• Monoisotopic Mass: 224.96500715
• SMILES: n1c(ccc(c1)c1n[nH]nn1)Br
• Canonical SMILES: Brc1ccc(cn1)c1n[nH]nn1
• InChI: InChI=1S/C6H4BrN5/c7-5-2-1-4(3-8-5)6-9-11-12-10-6/h1-3H,(H,9,10,11,12)
• InChIKey: OGZPQIDDCYRKBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(2H-1,2,3,4-tetrazol-5-yl)pyridine
• IUPAC Traditional name: 2-bromo-5-(2H-1,2,3,4-tetrazol-5-yl)pyridine
• Synonyms: 2-BROMO-5-(2H-TETRAZOL-5-YL)-PYRIDINE

CALCULATED PROPERTIES

• Acid pKa: 7.283123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.803133
• LogD (pH = 7.4): 1.4623387
• Log P: 1.8100305
• Molar Refractivity: 59.7283 cm^3
• Polarizability: 17.77302 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%