2-(3-chloropropyl)-5-methoxy-1H-imidazo[4,5-b]pyridine hydrochloride

• ChemBase ID: 247796
• Molecular Formular: C10H13Cl2N3O
• Molecular Mass: 262.13572
• Monoisotopic Mass: 261.04356741
• SMILES: n1c2nc(ccc2[nH]c1CCCCl)OC.Cl
• Canonical SMILES: ClCCCc1nc2c([nH]1)ccc(n2)OC.Cl
• InChI: InChI=1S/C10H12ClN3O.ClH/c1-15-9-5-4-7-10(14-9)13-8(12-7)3-2-6-11;/h4-5H,2-3,6H2,1H3,(H,12,13,14);1H
• InChIKey: OXVLJDPMJGRCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloropropyl)-5-methoxy-1H-imidazo[4,5-b]pyridine hydrochloride
• IUPAC Traditional name: 2-(3-chloropropyl)-5-methoxy-1H-imidazo[4,5-b]pyridine hydrochloride
• Synonyms: 2-(3-chloropropyl)-5-methoxy-1H-imidazo[4,5-b]pyridine hydrochloride

Database IDs

• PubChem SID: 164303706
• PubChem CID: 71758312

CALCULATED PROPERTIES

• Acid pKa: 11.309933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9842808
• LogD (pH = 7.4): 1.9895892
• Log P: 1.9897048
• Molar Refractivity: 59.8094 cm^3
• Polarizability: 22.895462 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.608

Product Information

• Purity: 95%