2-ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridine

• ChemBase ID: 168439
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: c1c(nc2c(c1C)nc([nH]2)CC)C
• Canonical SMILES: CCc1nc2c([nH]1)nc(cc2C)C
• InChI: InChI=1S/C10H13N3/c1-4-8-12-9-6(2)5-7(3)11-10(9)13-8/h5H,4H2,1-3H3,(H,11,12,13)
• InChIKey: XWWJWZJOSWSJQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 2-ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridine
• Synonyms: 5,7-Dimethyl-2-ethylimidazo[4,5-b]pyridine; 2-Ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridine

Database IDs

• CAS Number: 133240-06-9
• PubChem SID: 162262571
• PubChem CID: 9815374

CALCULATED PROPERTIES

• Acid pKa: 12.334292
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8682605
• LogD (pH = 7.4): 1.8775609
• Log P: 1.8776858
• Molar Refractivity: 51.4645 cm^3
• Polarizability: 20.224415 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 143-146°C

Safety Information

• Storage Condition: Refrigerator