1-{3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}ethan-1-one

• ChemBase ID: 45005
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: c1(cnc2c(c1)ncn2C)C(=O)C
• Canonical SMILES: CC(=O)c1cnc2c(c1)ncn2C
• InChI: InChI=1S/C9H9N3O/c1-6(13)7-3-8-9(10-4-7)12(2)5-11-8/h3-5H,1-2H3
• InChIKey: ZXPWMGARFLKJSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}ethan-1-one
• IUPAC Traditional name: 1-{3-methylimidazo[4,5-b]pyridin-6-yl}ethanone
• Synonyms: 1-(3-Methyl-3H-imidazo[4,5-b]pyridin-6-yl)ethanone; 1-(3-Methyl-3H-imidazo[4,5-b]pyridin-6-yl)ethanone

Database IDs

• MDL Number: MFCD12922823
• PubChem SID: 162049768
• PubChem CID: 46737971

CALCULATED PROPERTIES

• Acid pKa: 15.862271
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.19016273
• LogD (pH = 7.4): 0.19061148
• Log P: 0.19061722
• Molar Refractivity: 48.0637 cm^3
• Polarizability: 18.591908 Å^3
• Polar Surface Area: 47.78 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): C9H9N3O

DETAILS

Sigma Aldrich - ADE001241

Other Notes
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