4,6-dimethyl-2H,3H-[1,2]thiazolo[5,4-b]pyridin-3-one

• ChemBase ID: 284395
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: c12c(c(=O)[nH]s1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)nc2c1c(=O)[nH]s2
• InChI: InChI=1S/C8H8N2OS/c1-4-3-5(2)9-8-6(4)7(11)10-12-8/h3H,1-2H3,(H,10,11)
• InChIKey: LXCCCCOECARKEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2H,3H-[1,2]thiazolo[5,4-b]pyridin-3-one
• IUPAC Traditional name: 4,6-dimethyl-2H-[1,2]thiazolo[5,4-b]pyridin-3-one
• Synonyms: 4,6-dimethyl-2H,3H-[1,2]thiazolo[5,4-b]pyridin-3-one; 4,6-Dimethylisothiazolo[5,4-b]pyridin-3(2H)-one

Database IDs

• CAS Number: 60750-75-6
• MDL Number: MFCD00232948
• PubChem SID: 180669926
• PubChem CID: 173760

CALCULATED PROPERTIES

• Acid pKa: 9.117109
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3765409
• LogD (pH = 7.4): 1.3721672
• Log P: 1.3795089
• Molar Refractivity: 47.2978 cm^3
• Polarizability: 18.136198 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 0.109

Product Information

• Purity: 95%; 95+%