5-chloro-3H-imidazo[4,5-b]pyridine

• ChemBase ID: 63116
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: c12c(nc(Cl)cc1)[nH]cn2
• Canonical SMILES: Clc1ccc2c(n1)[nH]cn2
• InChI: InChI=1S/C6H4ClN3/c7-5-2-1-4-6(10-5)9-3-8-4/h1-3H,(H,8,9,10)
• InChIKey: UWUBPQVLQOHMKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 5-chloro-3H-imidazo[4,5-b]pyridine
• Synonyms: 5-Chloro-3H-imidazo[4,5-b]pyridine

Database IDs

• CAS Number: 52090-89-8
• MDL Number: MFCD01646134
• PubChem SID: 162028855
• PubChem CID: 5409027

CALCULATED PROPERTIES

• Acid pKa: 11.698554
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2327634
• LogD (pH = 7.4): 1.2334862
• Log P: 1.2335155
• Molar Refractivity: 38.6303 cm^3
• Polarizability: 15.034643 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

Product Information

• Purity: >95%; 95+%