5,6-dichloro-3H-imidazo[4,5-b]pyridine

• ChemBase ID: 247943
• Molecular Formular: C6H3Cl2N3
• Molecular Mass: 188.01412
• Monoisotopic Mass: 186.97040247
• SMILES: n1c2[nH]cnc2cc(c1Cl)Cl
• Canonical SMILES: Clc1nc2[nH]cnc2cc1Cl
• InChI: InChI=1S/C6H3Cl2N3/c7-3-1-4-6(10-2-9-4)11-5(3)8/h1-2H,(H,9,10,11)
• InChIKey: UWYSZYFNTMSWDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-3H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 5,6-dichloro-3H-imidazo[4,5-b]pyridine
• Synonyms: 5,6-dichloro-3H-imidazo[4,5-b]pyridine

Database IDs

• MDL Number: MFCD20681407
• PubChem SID: 164303853
• PubChem CID: 53438932

CALCULATED PROPERTIES

• Acid pKa: 11.425717
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8369237
• LogD (pH = 7.4): 1.8375151
• Log P: 1.8375602
• Molar Refractivity: 43.4351 cm^3
• Polarizability: 17.001617 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.01

Product Information

• Purity: 95%