6-bromo-3H-imidazo[4,5-b]pyridin-2-ol

• ChemBase ID: 54468
• Molecular Formular: C6H4BrN3O
• Molecular Mass: 214.01946
• Monoisotopic Mass: 212.95377376
• SMILES: c1(cnc2c(c1)nc([nH]2)O)Br
• Canonical SMILES: Brc1cnc2c(c1)nc([nH]2)O
• InChI: InChI=1S/C6H4BrN3O/c7-3-1-4-5(8-2-3)10-6(11)9-4/h1-2H,(H2,8,9,10,11)
• InChIKey: VHCRLTJPUNUZRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3H-imidazo[4,5-b]pyridin-2-ol; 6-bromo-1H-imidazo[4,5-b]pyridin-2-ol
• IUPAC Traditional name: 6-bromo-3H-imidazo[4,5-b]pyridin-2-ol; 6-bromo-1H-imidazo[4,5-b]pyridin-2-ol
• Synonyms: 6-Bromo-3H-imidazo[4,5-b]pyridin-2-ol; 6-Bromo-3H-imidazo[4,5-b]pyridin-2-ol; 6-Bromo-1H-imidazo[4,5-b]pyridin-2-ol

Database IDs

• MDL Number: MFCD00763285; MFCD17171335; MFCD04373491
• PubChem SID: 162059231
• PubChem CID: 1924413

CALCULATED PROPERTIES

• Acid pKa: 9.765184
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5587059
• LogD (pH = 7.4): 1.5568923
• Log P: 1.558731
• Molar Refractivity: 41.8412 cm^3
• Polarizability: 16.656967 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.026
• Hydrophobicity(logP): 2.099

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 94%; 95%
• Empirical Formula (Hill Notation): C6H4BrN3O

DETAILS

Sigma Aldrich - ADE001244

Other Notes
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