6-bromo-1H-imidazo[4,5-b]pyridine

• ChemBase ID: 88243
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: Brc1cc2c(nc1)[nH]cn2
• Canonical SMILES: Brc1cc2nc[nH]c2nc1
• InChI: InChI=1S/C6H4BrN3/c7-4-1-5-6(8-2-4)10-3-9-5/h1-3H,(H,8,9,10)
• InChIKey: XPHWCAKVRKUXLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-imidazo[4,5-b]pyridine; 6-bromo-3H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 6-bromo-1H-imidazo[4,5-b]pyridine; 6-bromo-3H-imidazo[4,5-b]pyridine
• Synonyms: 6-Bromo-1H-imidazo[4,5-b]pyridine; 6-Bromo-4-azabenzimidazole; 6-bromo-1H-imidazo[4,5-b]pyridine; 6-Bromo-3H-imidazo[4,5-b]pyridine; 6-Bromo-4H-imidazo[4,5-b]pyridine

Database IDs

• CAS Number: 28279-49-4
• MDL Number: MFCD00196765; MFCD08706033; MFCD00460092
• PubChem SID: 162075231
• PubChem CID: 911578

CALCULATED PROPERTIES

• Acid pKa: 10.334468
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1329563
• LogD (pH = 7.4): 1.1351023
• Log P: 1.1355888
• Molar Refractivity: 42.0072 cm^3
• Polarizability: 15.954887 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C; 230-235 °C
• Hydrophobicity(logP): 1.556

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C6H4BrN3

DETAILS

Sigma Aldrich - 732273

Packaging
1 g in glass bottle