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

• ChemBase ID: 238881
• Molecular Formular: C8H8BrN3
• Molecular Mass: 226.07322
• Monoisotopic Mass: 224.99015927
• SMILES: c12[nH]c(nc2cc(c(n1)C)Br)C
• Canonical SMILES: Cc1[nH]c2c(n1)cc(c(n2)C)Br
• InChI: InChI=1S/C8H8BrN3/c1-4-6(9)3-7-8(10-4)12-5(2)11-7/h3H,1-2H3,(H,10,11,12)
• InChIKey: CMEWLDQFLSXJAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01877426
• PubChem SID: 164294791
• PubChem CID: 5418633

CALCULATED PROPERTIES

• Acid pKa: 12.241273
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4276704
• LogD (pH = 7.4): 1.4324144
• Log P: 1.4324812
• Molar Refractivity: 49.4192 cm^3
• Polarizability: 19.428476 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.324

Product Information

• Purity: 95%