Propanoic acid-3,3,3-d3

Base Information

• Chemical Name: Propanoic acid-3,3,3-d3
• CAS No.: 55577-88-3
• Molecular Formula: C3H3 D3 O2
• Molecular Weight: 77.1
• European Community (EC) Number: 685-186-7
• DSSTox Substance ID: DTXSID00440947
• Nikkaji Number: J594.964E
• Wikidata: Q82257456
• Mol file: 55577-88-3.mol

Synonyms:Propanoic acid-3,3,3-d3;55577-88-3;3,3,3-trideuteriopropanoic acid;PROPIONIC-3,3,3-D3 ACID;Propionic Acid D3;(3,3,3-?H?)propanoic acid;PROPIONIC ACID METHYL-D3;DTXSID00440947;CS-R-00644;CS-T-60800;Propionic acid-3,3,3-d3, 99 atom % D;D98684

Chemical Property of Propanoic acid-3,3,3-d3

Chemical Property:

• Melting Point: -24--23 °C(lit.)
• Boiling Point: 141 °C(lit.)
• Flash Point: 54 °C
• PSA: 37.30000
• Density: 1.033 g/mL at 25 °C
• LogP: 0.48100
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 77.055609668
• Heavy Atom Count: 5
• Complexity: 40.2

Purity/Quality:

97% ^*data from raw suppliers

Propionic Acid-d3 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 34
• Safety Statements: 23-36-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=O)O
• Isomeric SMILES: [2H]C([2H])([2H])CC(=O)O
• Uses: PROPIONIC-3,3,3-D3 ACID used in the synthesis of novel inhibitors of signal transducer and activator of transcription 3 signaling pathway in the potential treatment of human cancers. In addition it i s used in the synthesis of morphans.

Technology Process of Propanoic acid-3,3,3-d3

There total 6 articles about Propanoic acid-3,3,3-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: 85.8%

[2H3]methylmalonic acid (42522-59-8) → <3,3,3-2H3>propionic acid (55577-88-3)

Guidance literature:

at 140 ℃; under 24 Torr;

Reference yield: 83.0%

diethyl 2-[methyl-2H3]methylmalonate (54840-57-2) → <3,3,3-2H3>propionic acid (55577-88-3)

Guidance literature:

With potassium hydroxide; In methanol; water; for 1h;

DOI:10.1002/(SICI)1099-1344(199911)42:11<1085::AID-JLCR264>3.0.CO;2-4

Reference yield:

ethyl-2,2,2-d3 iodide (7439-87-4) + carbon dioxide (124-38-9,18923-20-1) → <3,3,3-2H3>propionic acid (55577-88-3)

Guidance literature:

With magnesium; Multistep reaction; 1) Et₂O; 2) Et₂O;

DOI:10.1002/oms.1210261214

upstream raw materials:

ethyl-2,2,2-d3 iodide

carbon dioxide

[2H3]methylmalonic acid

diethyl 2-[methyl-²H₃]methylmalonate

Downstream raw materials:

<3,3,3-D3>-1-Propanol

<3,3,3-2H3>propionyl chloride

(+)-2-{(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy}-2-methylpropyl (3,3,3-⁽²⁾H₃)propanoate

(+)-2-{(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy}-2-oxoethyl (3,3,3-⁽²⁾H₃)propanoate