3-Phenyl-d5-2-propenoic acid-3-d1

Base Information

• Chemical Name: 3-Phenyl-d5-2-propenoic acid-3-d1
• CAS No.: 91453-04-2
• Molecular Formula: C₉H₈O₂
• Molecular Weight: 154.114
• European Community (EC) Number: 635-623-2
• DSSTox Substance ID: DTXSID10584104
• Mol file: 91453-04-2.mol

Synonyms:3-Phenyl-d5-2-propenoic acid-3-d1;91453-04-2;cinnamic acid-d6;(E)-3-deuterio-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-enoic acid;HY-N0610AS;SCHEMBL1332835;DTXSID10584104;MS-22873;CS-0226221;trans-Cinnamic acid- beta ,2,3,4,5,6-d6;G13083;(2E)-3-(~2~H_5_)Phenyl(3-~2~H)prop-2-enoic acid;trans-Cinnamic acid-beta,2,3,4,5,6-d6, 98 atom % D

Chemical Property of 3-Phenyl-d5-2-propenoic acid-3-d1

Chemical Property:

• Vapor Pressure: 0.00471mmHg at 25°C
• Melting Point: 132-135 °C(lit.)
• Refractive Index: 1.616
• Boiling Point: 300 °C(lit.)
• Flash Point: 189.5°C
• PSA: 37.30000
• Density: 1.233g/cm³
• LogP: 1.78440
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 154.090089969
• Heavy Atom Count: 11
• Complexity: 155

Purity/Quality:

99.90% ^*data from raw suppliers

trans-Cinnamic acid-β,2,3,4,5,6-d6 98 atom % D ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C=CC(=O)O
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])/C(=C/C(=O)O)/[2H])[2H])[2H]

Technology Process of 3-Phenyl-d5-2-propenoic acid-3-d1

There total 2 articles about 3-Phenyl-d5-2-propenoic acid-3-d1 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: 85.0%

malonic acid (141-82-2) + benzaldehyde-d6 (17901-93-8) → C9H2(2)H6O2 (1174218-97-3,352431-48-2,91453-04-2)

Guidance literature:

With morpholine; In pyridine; at 110 ℃; for 6h;

DOI:10.1021/acs.jafc.9b07467

Reference yield:

[ring, 3-(2)H6]-(2RS,3SR)-α-phenylalanine (362049-55-6,54793-54-3) → C9H2(2)H6O2 (1174218-97-3,352431-48-2,91453-04-2)

Guidance literature:

With Rhodotorula glutinis phenylalanine ammonia lyase; at 31 ℃; for 1h; pH=7.5; stereospecific reaction; aq. phosphate buffer; Enzymatic reaction;

DOI:10.1021/ja2030728

Reference yield:

C9H2(2)H6O2 (1174218-97-3,352431-48-2,91453-04-2) + diazomethyl-trimethyl-silane (18107-18-1) → C10H4(2)H6O2 (61764-82-7)

Guidance literature:

In methanol; ethyl acetate;

DOI:10.1021/ja2030728

upstream raw materials:

[ring, 3-(2)H6]-(2RS,3SR)-α-phenylalanine

malonic acid

benzaldehyde-d6

Downstream raw materials:

C₁₀H₄⁽²⁾H₆O₂

Refernces

• 1、 Ratnayake, Nishanka Dilini,Wanninayake, Udayanga,Geiger, James H.,Walker, Kevin D.. "Stereochemistry and mechanism of a microbial phenylalanine aminomutase". supporting information; experimental part. p. 8531 - 8533. Retrieved 2011/07/29.