2-Methyl-d3-propionic-3,3,3-d3 acid

Base Information

• Chemical Name: 2-Methyl-d3-propionic-3,3,3-d3 acid
• CAS No.: 29054-08-8
• Molecular Formula: C4H2 D6 O2
• Molecular Weight: 94.0587
• European Community (EC) Number: 810-920-1
• DSSTox Substance ID: DTXSID60482005
• Nikkaji Number: J2.475.618A
• Wikidata: Q82317843
• Mol file: 29054-08-8.mol

Synonyms:29054-08-8;2-methyl-d3-propionic-3,3,3-d3 acid;Isobutyric-d6 Acid;3,3,3-trideuterio-2-(trideuteriomethyl)propanoic acid;DTXSID60482005;2-(Methyl-d2)propanoic-2,3,3,3-d4 acid;D98851;A935635;3, 3, 3-trideuterio-2-(trideuteriomethyl)propanoic acid

Chemical Property of 2-Methyl-d3-propionic-3,3,3-d3 acid

Chemical Property:

• PSA: 37.30000
• LogP: 0.72700
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 94.090089969
• Heavy Atom Count: 6
• Complexity: 56.6

Purity/Quality:

99% ^*data from raw suppliers

Isobutyric-d6 Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(=O)O
• Isomeric SMILES: [2H]C([2H])([2H])C(C(=O)O)C([2H])([2H])[2H]
• Uses: Isobutyric-d6 Acid is the isotope labelled analogue of Isobutyric Acid, a carboxylic acid found in vanilla. Isobutryic Acid was used as an intermediate in the synthesis of novel inhibitors of signal transducer and activators of transcription 3 signaling pathway.

Technology Process of 2-Methyl-d3-propionic-3,3,3-d3 acid

There total 10 articles about 2-Methyl-d3-propionic-3,3,3-d3 acid 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: 78.6%

methylpropanoic acid [2H7] (223134-74-5) → 2-<(2)H3>methyl-<3,3,3-(2)H3>propanoic acid (29054-08-8)

Guidance literature:

With sodium hydroxide; In water; at 180 ℃; for 40h; Autoclave;

Reference yield: 73.4%

dimethylmalonic acid (119089-87-1) → 2-<(2)H3>methyl-<3,3,3-(2)H3>propanoic acid (29054-08-8)

Guidance literature:

at 185 ℃; for 0.5h;

Reference yield: 44.0%

2-(hexadeuterioisopropylidene)-1,3-dithiane (75788-05-5) → 2-<(2)H3>methyl-<3,3,3-(2)H3>propanoic acid (29054-08-8)

Guidance literature:

With boron trifluoride diethyl etherate; mercury(II) oxide; In tetrahydrofuran; water; for 4h; Heating;

DOI:10.1021/ja00546a021

upstream raw materials:

diethyl dimethylmalonate-d₆

2-(hexadeuterioisopropylidene)-1,3-dithiane

methylammonium carbonate

1,1,1,3,3,3-hexadeuterio-2-bromopropane

Downstream raw materials:

[2',2',2',3,3,3-2H]6-isobutanol

geronic acid-d₆

C₁₄H₁₂⁽²⁾H₆N₂O

2-methyl-D₃-propionic acid-3,3,3-D₃-benzyl ester

Refernces

• 1、 -. "DEUTERATED MGL-3196 COMPOUND AND USE THEREOF". Paragraph 0032; 0036. . Retrieved 2021/09/26.
• 2、 -. "Substituted pyridazinone compound". Paragraph 0161; 0164; 0169-0170. . Retrieved 2019/04/17.