6-bromo-2-ethyl-3H-imidazo[4,5-b]pyridine

• ChemBase ID: 59413
• Molecular Formular: C8H8BrN3
• Molecular Mass: 226.07322
• Monoisotopic Mass: 224.99015927
• SMILES: [nH]1c2c(nc1CC)cc(cn2)Br
• Canonical SMILES: CCc1nc2c([nH]1)ncc(c2)Br
• InChI: InChI=1S/C8H8BrN3/c1-2-7-11-6-3-5(9)4-10-8(6)12-7/h3-4H,2H2,1H3,(H,10,11,12)
• InChIKey: MHFIFOOCPJDOOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-ethyl-3H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 6-bromo-2-ethyl-3H-imidazo[4,5-b]pyridine
• Synonyms: 6-Bromo-2-ethyl-3H-imidazo[4,5-b]pyridine

Database IDs

• CAS Number: 68175-12-2
• MDL Number: MFCD11035947; MFCD20502889
• PubChem SID: 162064176
• PubChem CID: 12467713

CALCULATED PROPERTIES

• Acid pKa: 12.117845
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0003192
• LogD (pH = 7.4): 2.0016227
• Log P: 2.0016468
• Molar Refractivity: 49.4546 cm^3
• Polarizability: 19.499434 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false