Ketoprofen-d3

Base Information

• Chemical Name: Ketoprofen-d3
• CAS No.: 159490-55-8
• Molecular Formula: C16H11D3O3
• Molecular Weight: 257.3
• European Community (EC) Number: 687-311-0
• Mol file: 159490-55-8.mol

Synonyms:Ketoprofen-d3;159490-55-8;rac Ketoprofen-d3;2-(3-benzoylphenyl)-3,3,3-trideuteriopropanoic acid;(+/-)-Ketoprofen D3 (propionic D3 acid) 100 microg/mL in Acetonitrile;(+/-)-Ketoprofen-d3;HY-B0227S;AKOS037645361;AS-6036;CS-0226374;2-(3-benzoylphenyl)(3,3,3-?H?)propanoic acid;Ketoprofen-d3, VETRANAL(TM), analytical standard;(+/-)-Ketoprofen D3 (methyl D3)

Chemical Property of Ketoprofen-d3

Chemical Property:

• PSA: 54.37000
• LogP: 4.13190
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 257.113124542
• Heavy Atom Count: 19
• Complexity: 331

Purity/Quality:

97% ^*data from raw suppliers

racKetoprofen-d3 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 25-36/37/38
• Safety Statements: 26-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
• Isomeric SMILES: [2H]C([2H])([2H])C(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
• Uses: (Ketoprofen-d3) Labeled Ketoprofen, intended for use as an internal standard for the quantification of Ketoprofen by GC- or LC-mass spectrometry.

Technology Process of Ketoprofen-d3

There total 12 articles about Ketoprofen-d3 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 21.0%

diethyl 2-(3-benzoylphenyl)-2-(methyl-d3)malonate → 2-(3-benzoylphenyl)propanoic-3,3,3-d3 acid (159490-55-8)

Guidance literature:

diethyl 2-(3-benzoylphenyl)-2-(methyl-d₃)malonate; With potassium hydroxide; In ethanol; for 1h; Reflux;

With hydrogenchloride; In 1,4-dioxane; at 100 ℃;

DOI:10.1002/cmdc.202000824

Reference yield:

3-nitrobenzophenone (2243-80-3) → 2-(3-benzoylphenyl)propanoic-3,3,3-d3 acid (159490-55-8)

Guidance literature:

Multi-step reaction with 4 steps

1: 97 percent / SnCl₂*2H₂O / ethyl acetate / 1 h / Heating

2: 1) NaNO₂, HCl, 2) NaOAc / 2) EtOH, 0 deg C, 30 min

3: 38 percent / t-BuOK / dimethylsulfoxide / Irradiation

4: 1) t-BuOK, 2) 10N KOH / 1)THF, 25 deg C, 30 min, 2) THF, water, 25 deg C, 20 h

With hydrogenchloride; potassium hydroxide; potassium tert-butylate; sodium acetate; tin(ll) chloride; sodium nitrite; In dimethyl sulfoxide; ethyl acetate;

DOI:10.1016/S0040-4020(01)85294-7

Reference yield:

3-amino benzophenone (2835-78-1) → 2-(3-benzoylphenyl)propanoic-3,3,3-d3 acid (159490-55-8)

Guidance literature:

Multi-step reaction with 3 steps

1: 1) NaNO₂, HCl, 2) NaOAc / 2) EtOH, 0 deg C, 30 min

2: 38 percent / t-BuOK / dimethylsulfoxide / Irradiation

3: 1) t-BuOK, 2) 10N KOH / 1)THF, 25 deg C, 30 min, 2) THF, water, 25 deg C, 20 h

With hydrogenchloride; potassium hydroxide; potassium tert-butylate; sodium acetate; sodium nitrite; In dimethyl sulfoxide;

DOI:10.1016/S0040-4020(01)85294-7

upstream raw materials:

iodomethane-d3

dimethyl 2-(3'-benzoyl)phenylpropanedioate

3-nitrobenzophenone

3-amino benzophenone

Refernces

• 1、 Tona, Merce,Sanchez-Baeza, Francisco,Messeguer, Angel. "A comparative study on the photo-induced arylation of β-dicarbonyl compounds by arylazosulfides and its use in the synthesis of methyl labeled 2-arylpropionic acids". . p. 8117 - 8126. Retrieved 2007/10/02.