5-{6-bromo-1H-imidazo[4,5-b]pyridin-2-yl}-4-methyl-1,3-thiazole

• ChemBase ID: 271446
• Molecular Formular: C10H7BrN4S
• Molecular Mass: 295.15838
• Monoisotopic Mass: 293.95747924
• SMILES: c1(nc2c([nH]1)cc(cn2)Br)c1c(ncs1)C
• Canonical SMILES: Brc1cnc2c(c1)[nH]c(n2)c1scnc1C
• InChI: InChI=1S/C10H7BrN4S/c1-5-8(16-4-13-5)10-14-7-2-6(11)3-12-9(7)15-10/h2-4H,1H3,(H,12,14,15)
• InChIKey: ZSOZQDBIHDJAGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{6-bromo-1H-imidazo[4,5-b]pyridin-2-yl}-4-methyl-1,3-thiazole
• IUPAC Traditional name: 5-{6-bromo-1H-imidazo[4,5-b]pyridin-2-yl}-4-methyl-1,3-thiazole
• Synonyms: 5-{6-bromo-1H-imidazo[4,5-b]pyridin-2-yl}-4-methyl-1,3-thiazole

Database IDs

• MDL Number: MFCD16074118
• PubChem SID: 164327356
• PubChem CID: 50987695

CALCULATED PROPERTIES

• Acid pKa: 8.690658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9468114
• LogD (pH = 7.4): 1.9282537
• Log P: 1.9472281
• Molar Refractivity: 76.6928 cm^3
• Polarizability: 25.7377 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.45

Product Information

• Purity: 95%