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

• ChemBase ID: 115171
• Molecular Formular: C8H6N2O4S
• Molecular Mass: 226.20924
• Monoisotopic Mass: 226.00482768
• SMILES: n12c(=O)c(c(nc1scc2)O)C(=O)OC
• Canonical SMILES: COC(=O)c1c(O)nc2n(c1=O)ccs2
• InChI: InChI=1S/C8H6N2O4S/c1-14-7(13)4-5(11)9-8-10(6(4)12)2-3-15-8/h2-3,11H,1H3
• InChIKey: JXSKXPJOBSNLGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02177460
• PubChem SID: 162100034
• PubChem CID: 5709849

CALCULATED PROPERTIES

• Acid pKa: 5.9414787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85558486
• LogD (pH = 7.4): -0.4800358
• Log P: 0.9896658
• Molar Refractivity: 61.9372 cm^3
• Polarizability: 20.10599 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.481

Product Information

• Purity: 95+%