5-chloro-2-methyl-3H-imidazo[4,5-b]pyridine

• ChemBase ID: 287581
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: Cc1nc2ccc(Cl)nc2[nH]1
• Canonical SMILES: Clc1ccc2c(n1)[nH]c(n2)C
• InChI: InChI=1S/C7H6ClN3/c1-4-9-5-2-3-6(8)11-7(5)10-4/h2-3H,1H3,(H,9,10,11)
• InChIKey: YATVGOHRVZELJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methyl-3H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 5-chloro-2-methyl-3H-imidazo[4,5-b]pyridine
• Synonyms: 5-Chloro-2-methyl-3H-imidazo[4,5-b]pyridine

Database IDs

• CAS Number: 40851-92-1
• MDL Number: MFCD08692376
• PubChem SID: 180673112
• PubChem CID: 5709768

CALCULATED PROPERTIES

• Acid pKa: 12.294445
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3545659
• LogD (pH = 7.4): 1.3565499
• Log P: 1.3565803
• Molar Refractivity: 43.071 cm^3
• Polarizability: 16.790977 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%