4,6-dichloro-1H-imidazo[4,5-c]pyridine

• ChemBase ID: 67737
• Molecular Formular: C6H3Cl2N3
• Molecular Mass: 188.01412
• Monoisotopic Mass: 186.97040247
• SMILES: c1(c2c(cc(n1)Cl)[nH]cn2)Cl
• Canonical SMILES: Clc1nc(Cl)cc2c1nc[nH]2
• InChI: InChI=1S/C6H3Cl2N3/c7-4-1-3-5(6(8)11-4)10-2-9-3/h1-2H,(H,9,10)
• InChIKey: FDXNZTUWNBRZDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-1H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4,6-dichloro-1H-imidazo[4,5-c]pyridine
• Synonyms: 4,6-Dichloro-1H-imidazo[4,5-c]pyridine; 2,6-Dichloro-3-deazapurine; 4,6-Dichloroimidazo[4,5-c]pyridine; NSC 264047; 4,6-Dichloroimidazo[4,5-c]pyridine

Database IDs

• CAS Number: 2589-12-0
• MDL Number: MFCD09753581
• PubChem SID: 162033472
• PubChem CID: 5358562

CALCULATED PROPERTIES

• Acid pKa: 9.525825
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6887302
• LogD (pH = 7.4): 1.6873487
• Log P: 1.6902753
• Molar Refractivity: 44.5438 cm^3
• Polarizability: 17.68316 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Beige Solid
• Melting Point: 253-254°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%