ethyl 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetate

• ChemBase ID: 85700
• Molecular Formular: C8H8N2O4S
• Molecular Mass: 228.22512
• Monoisotopic Mass: 228.02047775
• SMILES: n1c(NC=O)scc1C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)c1csc(n1)NC=O
• InChI: InChI=1S/C8H8N2O4S/c1-2-14-7(13)6(12)5-3-15-8(10-5)9-4-11/h3-4H,2H2,1H3,(H,9,10,11)
• InChIKey: NTACMHVXGGGRQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetate
• Synonyms: Ethyl 2-(formylamino)-4-thiazoleglyoxylate; N-{4-[Ethoxy(oxo)acetyl]-1,3-thiazol-2-yl}formamide; Ethyl [2-(formylamino)-1,3-thiazol-4-yl](oxo)acetate; ethyl 2-(2-formylamino-1,3-thiazol-4-yl)-2-oxoacetate; 甲酰氨基噻唑乙醛酸乙酯

Database IDs

• CAS Number: 64987-03-7
• EC Number: 265-299-4
• MDL Number: MFCD00010412
• PubChem SID: 162072816
• PubChem CID: 2733245

CALCULATED PROPERTIES

• Acid pKa: 10.94259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1444261
• LogD (pH = 7.4): 1.1443093
• Log P: 1.1444275
• Molar Refractivity: 52.4556 cm^3
• Polarizability: 19.608856 Å^3
• Polar Surface Area: 85.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-234°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H8N2O4S