2-Methylpropionic-d7 acid

Base Information

• Chemical Name: 2-Methylpropionic-d7 acid
• CAS No.: 223134-74-5
• Molecular Formula: C4H D7 O2
• Molecular Weight: 95.0507
• European Community (EC) Number: 693-632-7
• DSSTox Substance ID: DTXSID60440605
• Nikkaji Number: J1.090.826D
• Wikidata: Q82256958
• Mol file: 223134-74-5.mol

Synonyms:2-Methylpropionic-d7 acid;223134-74-5;Isobutyric-d7 acid;2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoic acid;DTXSID60440605;2-(?H?)methyl(?H?)propanoic acid;2-(Methyl-d2)propanoic-2,3,3,3-d4 acid-d;D98253;A935636;Isobutyric-d7 acid, 98 atom % D, 99% (CP)

Chemical Property of 2-Methylpropionic-d7 acid

Chemical Property:

• Melting Point: -47 °C(lit.)
• Boiling Point: 153-154 °C(lit.)
• Flash Point: 55 °C
• PSA: 37.30000
• Density: 1.024 g/mL at 25 °C
• LogP: 0.72700
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 95.096366715
• Heavy Atom Count: 6
• Complexity: 56.6

Purity/Quality:

99%, ^*data from raw suppliers

Isobutyric-d7 Acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 21/22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(=O)O
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])(C(=O)O)C([2H])([2H])[2H]
• Uses: (2-Methylpropionic-d7 Acid) 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-Methylpropionic-d7 acid

There total 4 articles about 2-Methylpropionic-d7 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: 71.0%

carbon dioxide (124-38-9,18923-20-1) + 2-bromo-[1,1,1,2,3,3,3-2H7]-propane (39091-63-9,1219799-22-0) → methylpropanoic acid [2H7] (223134-74-5)

Guidance literature:

2-bromo-[1,1,1,2,3,3,3-²H₇]-propane; With magnesium; In tetrahydrofuran; for 0.5h; Inert atmosphere; Reflux;

carbon dioxide; In tetrahydrofuran; Cooling with ice; Inert atmosphere;

Reference yield:

D8-L-valine (35045-72-8,203784-63-8,83181-79-7) → poly(methacrylic acid) (79-41-4,25087-26-7,50867-57-7) + 2-(methyl-d3)-2-propenoic-3,3-d2 acid (55935-44-9) + methylpropanoic acid [2H7] (223134-74-5) + isobutyric Acid (79-31-2)

Guidance literature:

In various solvent(s); for 48h; Carabid beetle, Scarites subterraneus;

DOI:10.1016/S0040-4039(00)93477-4

Reference yield:

dimethylmalonic acid (119089-87-1) → methylpropanoic acid [2H7] (223134-74-5)

Guidance literature:

With water-d2; at 160 ℃; for 12h; Sealed tube;

upstream raw materials:

D₈-L-valine

carbon dioxide

2-bromo-[1,1,1,2,3,3,3-²H₇]-propane

dimethylmalonic acid

Downstream raw materials:

(isobutyr-d7)-amide

2-<(2)H3>methyl-<3,3,3-(2)H3>propanoic acid

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