2-(chloromethyl)-5-methoxy-3H-imidazo[4,5-b]pyridine

• ChemBase ID: 246925
• Molecular Formular: C8H8ClN3O
• Molecular Mass: 197.62162
• Monoisotopic Mass: 197.03558957
• SMILES: c12[nH]c(nc2ccc(n1)OC)CCl
• Canonical SMILES: COc1ccc2c(n1)[nH]c(n2)CCl
• InChI: InChI=1S/C8H8ClN3O/c1-13-7-3-2-5-8(12-7)11-6(4-9)10-5/h2-3H,4H2,1H3,(H,10,11,12)
• InChIKey: YJFNTWVMDQOORI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-methoxy-3H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 2-(chloromethyl)-5-methoxy-3H-imidazo[4,5-b]pyridine
• Synonyms: 2-(chloromethyl)-5-methoxy-3H-imidazo[4,5-b]pyridine

Database IDs

• MDL Number: MFCD21244215
• PubChem SID: 164302835
• PubChem CID: 65483846

CALCULATED PROPERTIES

• Acid pKa: 10.848728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5060642
• LogD (pH = 7.4): 1.506347
• Log P: 1.5064884
• Molar Refractivity: 48.7348 cm^3
• Polarizability: 19.304169 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 2.13

Product Information

• Purity: 95%