methyl 7-hydroxy-3-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

• ChemBase ID: 115172
• Molecular Formular: C9H8N2O4S
• Molecular Mass: 240.23582
• Monoisotopic Mass: 240.02047775
• SMILES: n12c(nc(c(c1=O)C(=O)OC)O)scc2C
• Canonical SMILES: COC(=O)c1c(O)nc2n(c1=O)c(C)cs2
• InChI: InChI=1S/C9H8N2O4S/c1-4-3-16-9-10-6(12)5(8(14)15-2)7(13)11(4)9/h3,12H,1-2H3
• InChIKey: INYNIXIUJPPTIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-hydroxy-3-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: methyl 7-hydroxy-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• Synonyms: methyl 7-hydroxy-3-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD11986394
• PubChem SID: 162099982
• PubChem CID: 45496396

CALCULATED PROPERTIES

• Acid pKa: 6.028133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.07904
• LogD (pH = 7.4): -0.19518332
• Log P: 1.1917385
• Molar Refractivity: 67.7563 cm^3
• Polarizability: 21.922688 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.182

Product Information

• Purity: 95+%