ethyl 5-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

• ChemBase ID: 40652
• Molecular Formular: C9H10N2O3S
• Molecular Mass: 226.2523
• Monoisotopic Mass: 226.04121319
• SMILES: n12c(=O)c(cnc1SCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2n(c1=O)CCS2
• InChI: InChI=1S/C9H10N2O3S/c1-2-14-8(13)6-5-10-9-11(7(6)12)3-4-15-9/h5H,2-4H2,1H3
• InChIKey: HYGPOYRIGOMNSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 5-oxo-2H,3H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• Synonyms: ethyl 5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate; Ethyl 5-oxo-2,3-dihydro-5H-[1,3]thiazolo-[3,2-a]pyrimidine-6-carboxylate; Ethyl 5-oxo-2,3-dihydro-5H-pyrimido[2,1-b][1,3]thiazole-6-carboxylate; Ethyl 5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxylate

Database IDs

• CAS Number: 32084-53-0
• MDL Number: MFCD00085067
• PubChem SID: 162045415
• PubChem CID: 641871

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9805808
• LogD (pH = 7.4): 0.9805808
• Log P: 0.9805808
• Molar Refractivity: 55.9919 cm^3
• Polarizability: 21.48927 Å^3
• Polar Surface Area: 58.97 Å^2

PROPERTIES

Physical Property

• Melting Point: 175 - 177 °C; 175-176°C; 175-177°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%