6-(dimethoxymethyl)-3-methyl-3H-imidazo[4,5-b]pyridine

• ChemBase ID: 45002
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: c1(cnc2c(c1)ncn2C)C(OC)OC
• Canonical SMILES: COC(c1cnc2c(c1)ncn2C)OC
• InChI: InChI=1S/C10H13N3O2/c1-13-6-12-8-4-7(5-11-9(8)13)10(14-2)15-3/h4-6,10H,1-3H3
• InChIKey: UIDNYSCZICDRRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethoxymethyl)-3-methyl-3H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 6-(dimethoxymethyl)-3-methylimidazo[4,5-b]pyridine
• Synonyms: 6-(Dimethoxymethyl)-3-methyl-3H-imidazo[4,5-b]pyridine; 6-(Dimethoxymethyl)-3-methyl-3H-imidazo[4,5-b]pyridine

Database IDs

• CAS Number: 1186311-14-7
• MDL Number: MFCD12922820
• PubChem SID: 162049765
• PubChem CID: 46737968

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7871569
• LogD (pH = 7.4): 0.7876428
• Log P: 0.787649
• Molar Refractivity: 55.0091 cm^3
• Polarizability: 21.760359 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C10H13N3O2

DETAILS

Sigma Aldrich - ADE001238

Other Notes
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