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

• ChemBase ID: 284920
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: c12c(c(c(c(n1)C)C)C)c(=O)[nH]s2
• Canonical SMILES: Cc1nc2s[nH]c(=O)c2c(c1C)C
• InChI: InChI=1S/C9H10N2OS/c1-4-5(2)7-8(12)11-13-9(7)10-6(4)3/h1-3H3,(H,11,12)
• InChIKey: JPHLMDUCYQZHGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6-trimethyl-2H,3H-[1,2]thiazolo[5,4-b]pyridin-3-one
• IUPAC Traditional name: 4,5,6-trimethyl-2H-[1,2]thiazolo[5,4-b]pyridin-3-one
• Synonyms: 4,5,6-trimethyl-2H,3H-[1,2]thiazolo[5,4-b]pyridin-3-one

Database IDs

• MDL Number: MFCD21602471
• PubChem SID: 180670451
• PubChem CID: 66485244

CALCULATED PROPERTIES

• Acid pKa: 8.676804
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8831407
• LogD (pH = 7.4): 1.8701875
• Log P: 1.8929303
• Molar Refractivity: 52.339 cm^3
• Polarizability: 19.895084 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 0.508

Product Information

• Purity: 95%