[1,3]thiazolo[4,5-b]pyridine-2,5-diamine

• ChemBase ID: 251053
• Molecular Formular: C6H6N4S
• Molecular Mass: 166.20364
• Monoisotopic Mass: 166.03131721
• SMILES: n1c2nc(N)ccc2sc1N
• Canonical SMILES: Nc1ccc2c(n1)nc(s2)N
• InChI: InChI=1S/C6H6N4S/c7-4-2-1-3-5(9-4)10-6(8)11-3/h1-2H,(H4,7,8,9,10)
• InChIKey: OUQVIBJBPCRCAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,3]thiazolo[4,5-b]pyridine-2,5-diamine
• IUPAC Traditional name: [1,3]thiazolo[4,5-b]pyridine-2,5-diamine
• Synonyms: [1,3]thiazolo[4,5-b]pyridine-2,5-diamine

Database IDs

• CAS Number: 13575-43-4
• MDL Number: MFCD02691790
• PubChem SID: 164306963
• PubChem CID: 2337481

CALCULATED PROPERTIES

• Acid pKa: 16.345463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8416266
• LogD (pH = 7.4): 0.8416591
• Log P: 0.84165955
• Molar Refractivity: 45.7322 cm^3
• Polarizability: 16.343946 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): -1.28

Product Information

• Purity: 95%