Methyl 3-Oxo-4-(2,4,5-trifluorophenyl)butanoate
- CAS NO.：769195-26-8
- Empirical Formula: C11H9F3O3
- Molecular Weight: 246.19
- MDL number: MFCD09833197
- EINECS: 1308068-626-2
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-03-22 17:12:53
What is Methyl 3-Oxo-4-(2,4,5-trifluorophenyl)butanoate?
Chemical properties
Off-white solid
The Uses of Methyl 3-Oxo-4-(2,4,5-trifluorophenyl)butanoate
Methyl 3-Oxo-4-(2,4,5-trifluorophenyl)butanoate is a useful synthetic intermediate in the synthesis of Sitagliptin (S491000); a trizolopyrazine dipeptidyl peptidase (DPP) IV inhibitor for the treatment of type II diabetes.
Preparation
The preparation of methyl 3-Oxo-4-(2,4,5-trifluorophenyl)butanoate is as follows:Stage 1: (2,4,5-trifluorophenyl)acetic acid With 1,1'-carbonyldiimidazole In acetonitrile for 3.5h;Stage 2: monomethyl monopotassium malonate With triethylamine; magnesium chloride In acetonitrile at 50℃; for 8h;Stage 3: In acetonitrile at 30℃; for 26h.
Properties of Methyl 3-Oxo-4-(2,4,5-trifluorophenyl)butanoate
| Melting point: | 40-41 °C |
| Boiling point: | 273.3±35.0 °C(Predicted) |
| Density | 1.330±0.06 g/cm3(Predicted) |
| refractive index | 1.469 |
| Flash point: | 115.5±20.8 °C |
| storage temp. | under inert gas (nitrogen or Argon) at 2-8°C |
| solubility | DMSO (Slightly), Methanol (Slightly) |
| pka | 9.95±0.46(Predicted) |
| form | Solid |
| color | Pale Yellow to Light Yellow |
Safety information for Methyl 3-Oxo-4-(2,4,5-trifluorophenyl)butanoate
| Signal word | Danger |
| Pictogram(s) |
 Skull and Crossbones Acute Toxicity GHS06 |
| GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation |
| Precautionary Statement Codes |
P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. P280:Wear protective gloves/protective clothing/eye protection/face protection. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P332+P313:IF SKIN irritation occurs: Get medical advice/attention. P337+P313:IF eye irritation persists: Get medical advice/attention. P405:Store locked up. |
Computed Descriptors for Methyl 3-Oxo-4-(2,4,5-trifluorophenyl)butanoate
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