2-methyl-3H-imidazo[4,5-b]pyridine hydrochloride

• ChemBase ID: 55361
• Molecular Formular: C7H8ClN3
• Molecular Mass: 169.61152
• Monoisotopic Mass: 169.04067495
• SMILES: c1cnc2c(c1)nc([nH]2)C.Cl
• Canonical SMILES: Cc1nc2c([nH]1)nccc2.Cl
• InChI: InChI=1S/C7H7N3.ClH/c1-5-9-6-3-2-4-8-7(6)10-5;/h2-4H,1H3,(H,8,9,10);1H
• InChIKey: HRMLTGLKNMSNEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3H-imidazo[4,5-b]pyridine hydrochloride
• IUPAC Traditional name: 2-methyl-3H-imidazo[4,5-b]pyridine hydrochloride
• Synonyms: 2-Methyl-3H-imidazo[4,5-b]pyridine hydrochloride

Database IDs

• CAS Number: 68175-07-5
• MDL Number: MFCD16039350
• PubChem SID: 162060124
• PubChem CID: 50998520

CALCULATED PROPERTIES

• Acid pKa: 12.562593
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.35728407
• LogD (pH = 7.4): 0.52959156
• Log P: 0.53235835
• Molar Refractivity: 37.2049 cm^3
• Polarizability: 14.851753 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false