6-chloro-3H-imidazo[4,5-c]pyridine

• ChemBase ID: 90445
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: [nH]1c2c(cc(nc2)Cl)nc1
• Canonical SMILES: Clc1ncc2c(c1)nc[nH]2
• InChI: InChI=1S/C6H4ClN3/c7-6-1-4-5(2-8-6)10-3-9-4/h1-3H,(H,9,10)
• InChIKey: GDXABUJCXZZPBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3H-imidazo[4,5-c]pyridine; 6-chloro-1H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 6-chloro-3H-imidazo[4,5-c]pyridine; 6-chloro-1H-imidazo[4,5-c]pyridine
• Synonyms: 6-Chloro-3H-imidazo[4,5-c]pyridine; 6-Chloro-1H-imidazo[4,5-c]pyridine

Database IDs

• CAS Number: 2589-11-9
• MDL Number: MFCD11869720; MFCD12022343
• PubChem SID: 162077253
• PubChem CID: 21813895

CALCULATED PROPERTIES

• Acid pKa: 10.641842
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8632923
• LogD (pH = 7.4): 0.86579514
• Log P: 0.8660534
• Molar Refractivity: 38.6777 cm^3
• Polarizability: 15.686654 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%