ethyl 2-(2-amino-2H-1,3-oxathiol-5-yl)-2-oxoacetate

• ChemBase ID: 70124
• Molecular Formular: C7H9NO4S
• Molecular Mass: 203.21566
• Monoisotopic Mass: 203.02522877
• SMILES: C(=O)(C(=O)C1=CSC(O1)N)OCC
• Canonical SMILES: CCOC(=O)C(=O)C1=CSC(O1)N
• InChI: InChI=1S/C7H9NO4S/c1-2-11-6(10)5(9)4-3-13-7(8)12-4/h3,7H,2,8H2,1H3
• InChIKey: UWHLDZBQLIRNGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-amino-2H-1,3-oxathiol-5-yl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(2-amino-2H-1,3-oxathiol-5-yl)-2-oxoacetate
• Synonyms: Ethyl 2-(2-aminothiozole-4-yl)glyoxylate

Database IDs

• CAS Number: 64987-08-2
• PubChem SID: 162035849
• PubChem CID: 56763845

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39524102
• LogD (pH = 7.4): 1.2957486
• Log P: 1.3363656
• Molar Refractivity: 48.0586 cm^3
• Polarizability: 18.906599 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%