7-chloro-1H-imidazo[4,5-b]pyridine

• ChemBase ID: 63088
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: c1cnc2c(c1Cl)[nH]cn2
• Canonical SMILES: Clc1ccnc2c1[nH]cn2
• InChI: InChI=1S/C6H4ClN3/c7-4-1-2-8-6-5(4)9-3-10-6/h1-3H,(H,8,9,10)
• InChIKey: HAWCUEYFSQKISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 7-chloro-1H-imidazo[4,5-b]pyridine
• Synonyms: 7-Chloro-3H-imidazo[4,5-b]pyridine; 7-Chloro-1H-imidazo[4,5-b]pyridine

Database IDs

• CAS Number: 6980-11-6
• MDL Number: MFCD09263259
• PubChem SID: 162028827
• PubChem CID: 12782383

CALCULATED PROPERTIES

• Acid pKa: 9.706342
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.97019356
• LogD (pH = 7.4): 0.9689511
• Log P: 0.9708808
• Molar Refractivity: 39.1892 cm^3
• Polarizability: 14.994508 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+%