{3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}methanol

• ChemBase ID: 44997
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: c1(cnc2c(c1)ncn2C)CO
• Canonical SMILES: OCc1cnc2c(c1)ncn2C
• InChI: InChI=1S/C8H9N3O/c1-11-5-10-7-2-6(4-12)3-9-8(7)11/h2-3,5,12H,4H2,1H3
• InChIKey: STMKCIRFGMBDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}methanol
• IUPAC Traditional name: {3-methylimidazo[4,5-b]pyridin-6-yl}methanol
• Synonyms: (3-Methyl-3H-imidazo[4,5-b]pyridin-6-yl)methanol; (3-Methyl-3H-imidazo[4,5-b]pyridin-6-yl)methanol

Database IDs

• CAS Number: 1186310-79-1
• MDL Number: MFCD12922815
• PubChem SID: 162049760
• PubChem CID: 46737963

CALCULATED PROPERTIES

• Acid pKa: 14.683725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13490345
• LogD (pH = 7.4): -0.13438669
• Log P: -0.13438007
• Molar Refractivity: 44.4768 cm^3
• Polarizability: 17.308071 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H9N3O

DETAILS

Sigma Aldrich - ADE001233

Other Notes
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