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

• ChemBase ID: 268161
• Molecular Formular: C7H7Cl2N3
• Molecular Mass: 204.05658
• Monoisotopic Mass: 203.0017026
• SMILES: [nH]1c2c(nc1CCl)cccn2.Cl
• Canonical SMILES: ClCc1nc2c([nH]1)nccc2.Cl
• InChI: InChI=1S/C7H6ClN3.ClH/c8-4-6-10-5-2-1-3-9-7(5)11-6;/h1-3H,4H2,(H,9,10,11);1H
• InChIKey: BZNLNCVIKIKSRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622061
• PubChem SID: 164324071
• PubChem CID: 22257855

CALCULATED PROPERTIES

• Acid pKa: 11.241673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0695323
• LogD (pH = 7.4): 1.069645
• Log P: 1.0697021
• Molar Refractivity: 41.9581 cm^3
• Polarizability: 16.759672 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.224

Product Information

• Purity: 95%