methyl 3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxylate

• ChemBase ID: 44994
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c1(cnc2c(c1)ncn2C)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc2c(c1)ncn2C
• InChI: InChI=1S/C9H9N3O2/c1-12-5-11-7-3-6(9(13)14-2)4-10-8(7)12/h3-5H,1-2H3
• InChIKey: FVAYYLMAWRYWNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1171920-82-3
• MDL Number: MFCD12922813
• PubChem SID: 162049757
• PubChem CID: 46737962

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6360308
• LogD (pH = 7.4): 0.6364414
• Log P: 0.63644665
• Molar Refractivity: 49.6862 cm^3
• Polarizability: 19.29979 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H9N3O2

DETAILS

Sigma Aldrich - ADE001230

Other Notes
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