3-bromo-5-(1H-imidazol-2-yl)pyridine

• ChemBase ID: 247751
• Molecular Formular: C8H6BrN3
• Molecular Mass: 224.05734
• Monoisotopic Mass: 222.97450921
• SMILES: c1(c2cc(Br)cnc2)ncc[nH]1
• Canonical SMILES: Brc1cncc(c1)c1ncc[nH]1
• InChI: InChI=1S/C8H6BrN3/c9-7-3-6(4-10-5-7)8-11-1-2-12-8/h1-5H,(H,11,12)
• InChIKey: YFFDWLLFKKJMGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(1H-imidazol-2-yl)pyridine
• IUPAC Traditional name: 3-bromo-5-(1H-imidazol-2-yl)pyridine
• Synonyms: 3-bromo-5-(1H-imidazol-2-yl)pyridine

Database IDs

• MDL Number: MFCD08668549
• PubChem SID: 164303661
• PubChem CID: 71295448

CALCULATED PROPERTIES

• Acid pKa: 12.34224
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8809135
• LogD (pH = 7.4): 1.412888
• Log P: 1.4306263
• Molar Refractivity: 59.5803 cm^3
• Polarizability: 19.301723 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.644

Product Information

• Purity: 95%