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

• ChemBase ID: 44987
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: c1(cnc2c(c1)ncn2C)O
• Canonical SMILES: Oc1cnc2c(c1)ncn2C
• InChI: InChI=1S/C7H7N3O/c1-10-4-9-6-2-5(11)3-8-7(6)10/h2-4,11H,1H3
• InChIKey: DBOOZEZYJOGVFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3H-imidazo[4,5-b]pyridin-6-ol
• IUPAC Traditional name: 3-methylimidazo[4,5-b]pyridin-6-ol
• Synonyms: 3-Methyl-3H-imidazo[4,5-b]pyridin-6-ol; 3-Methyl-3H-imidazo[4,5-b]pyridin-6-ol

Database IDs

• CAS Number: 1171920-70-9
• MDL Number: MFCD12401667
• PubChem SID: 162049750
• PubChem CID: 46737957

CALCULATED PROPERTIES

• Acid pKa: 9.896231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32900274
• LogD (pH = 7.4): 0.32803896
• Log P: 0.32940438
• Molar Refractivity: 39.6418 cm^3
• Polarizability: 15.460609 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H7N3O

DETAILS

Sigma Aldrich - ADE001223

Other Notes
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