ethyl 3-(2-amino-1,3-thiazol-4-yl)-5-oxooxolane-3-carboxylate

• ChemBase ID: 11310
• Molecular Formular: C10H12N2O4S
• Molecular Mass: 256.27828
• Monoisotopic Mass: 256.05177787
• SMILES: C1(CC(=O)OC1)(c1nc(sc1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1(COC(=O)C1)c1csc(n1)N
• InChI: InChI=1S/C10H12N2O4S/c1-2-15-8(14)10(3-7(13)16-5-10)6-4-17-9(11)12-6/h4H,2-3,5H2,1H3,(H2,11,12)
• InChIKey: LYYVOYIVHCKYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-amino-1,3-thiazol-4-yl)-5-oxooxolane-3-carboxylate
• IUPAC Traditional name: ethyl 3-(2-amino-1,3-thiazol-4-yl)-5-oxooxolane-3-carboxylate
• Synonyms: 3-(2-Amino-thiazol-4-yl)-5-oxo-tetrahydro-furan-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 328275-97-4
• MDL Number: MFCD00442719
• PubChem SID: 160974617
• PubChem CID: 3143117

CALCULATED PROPERTIES

• Acid pKa: 16.660883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59498096
• LogD (pH = 7.4): 0.6203568
• Log P: 0.6206907
• Molar Refractivity: 59.5178 cm^3
• Polarizability: 23.125463 Å^3
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false