6-chloro-1H,2H,3H-imidazo[4,5-b]pyridine-2-thione

• ChemBase ID: 233991
• Molecular Formular: C6H4ClN3S
• Molecular Mass: 185.63406
• Monoisotopic Mass: 184.98144582
• SMILES: [nH]1c(=S)[nH]c2c1ncc(c2)Cl
• Canonical SMILES: Clc1cc2[nH]c(=S)[nH]c2nc1
• InChI: InChI=1S/C6H4ClN3S/c7-3-1-4-5(8-2-3)10-6(11)9-4/h1-2H,(H2,8,9,10,11)
• InChIKey: ZFZGPYPUGZLRQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H,2H,3H-imidazo[4,5-b]pyridine-2-thione
• IUPAC Traditional name: 6-chloro-1H,3H-imidazo[4,5-b]pyridine-2-thione
• Synonyms: 6-chloro-1,3-dihydro-2H-imidazo[4,5-b]pyridine-2-thione

Database IDs

• CAS Number: 19918-37-7
• MDL Number: MFCD06335030
• PubChem SID: 164289901
• PubChem CID: 2113902

CALCULATED PROPERTIES

• Acid pKa: 8.051954
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.0149488
• LogD (pH = 7.4): 1.9333205
• Log P: 2.0161088
• Molar Refractivity: 50.9471 cm^3
• Polarizability: 18.144608 Å^3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 352 - 354°C
• Hydrophobicity(logP): 0.988

Product Information

• Purity: 95%