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HomeProduct name listMethyl 3-Oxo-4-(2,4,5-trifluorophenyl)butanoate

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
Methyl 3-Oxo-4-(2,4,5-trifluorophenyl)butanoate Structural

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)
ghs
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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