Phenobarbital-d5

Base Information

• Chemical Name: Phenobarbital-d5
• CAS No.: 73738-05-3
• Molecular Formula: C12H7D5N2O3
• Molecular Weight: 237.27
• European Community (EC) Number: 804-094-1
• UNII: 846FQL88QE
• DSSTox Substance ID: DTXSID10482358
• Wikidata: Q82318589
• Mol file: 73738-05-3.mol

Synonyms:Phenobarbital-d5;73738-05-3;Phenobarbital-d5 (ethyl-d5);Phenobarbital, (ethyl-d5)-;846FQL88QE;UNII-846FQL88QE;5-(1,1,2,2,2-pentadeuterioethyl)-5-phenyl-1,3-diazinane-2,4,6-trione;2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(ethyl-d5)-5-phenyl-;Phenobarbital-D5 (side chain);DTXSID10482358;CHEBI:190563;Phenobarbital-d5 (1.0 mg/mL in Methanol);Phenobarbital-d5 (100?g/mL in Methanol);Phenobarbital-D5 (side chain), 1mg/ml in Methanol;Phenobarbital-D5 (side chain), 0.1mg/ml in Methanol;Phenobarbital-D5 (D-label on ring) 0.1 mg/ml in Methanol;Phenobarbital-D5 (D-label on ring) 1.0 mg/ml in Methanol;Phenobarbital-D5 (D-label on side chain) 0.1 mg/ml in Methanol;Phenobarbital-D5 (D-label on side chain) 1.0 mg/ml in Methanol

 This product is a nationally controlled contraband, and the Lookchem platform doesn't provide relevant sales information.

Chemical Property of Phenobarbital-d5

Chemical Property:

• Melting Point: 174-1780C
• Flash Point: 9℃
• PSA: 75.27000
• LogP: 1.35800
• Storage Temp.: Controlled Substance, -20°C Freezer
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 237.11617598
• Heavy Atom Count: 17
• Complexity: 339

Purity/Quality:

Safty Information:

• Pictogram(s): F,T
• Hazard Codes: F,T
• Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 7-16-36/37-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])([2H])C1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2
• Description: Phenobarbital-d5 (ethyl-d5) is an analytical reference material intended for use as an internal standard for the quantification of phenobarbital by GC- or LC-MS. Phenobarbital is characterized as a barbiturate. Phenobarbital-d5 (ethyl-d5) is regulated as a Schedule IV compound in the United States. This product is intended for research and forensic applications.
• Uses: Phenobarbital-d5, is the labeled analogue of Phenobarbital (P316760), which is Anticonvulsant, sedative, and hypnotic. controlled substance (depressant)

Technology Process of Phenobarbital-d5

There total 3 articles about Phenobarbital-d5 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:

C13H11(2)H5O4 + urea (57-13-6) → Phenobarbital-ethyl-d(5) (73738-05-3)

Guidance literature:

C₁₃H₁₁⁽²⁾H₅O₄; urea; With sodium methylate; In methanol; for 1h; Reflux;

With hydrogenchloride; In water; pH=2;

Reference yield:

Ethyl-d(5)-phenylmalonsaeurediethylester (73738-03-1) + urea (57-13-6) → Phenobarbital-ethyl-d(5) (73738-05-3)

Guidance literature:

Ethyl-d⁽⁵⁾-phenylmalonsaeurediethylester; urea; With sodium ethanolate; In ethanol; for 1h; Reflux;

With hydrogenchloride; In water; pH=2;

Reference yield:

→ Phenobarbital-ethyl-d(5) (73738-05-3)

Guidance literature:

Phenyl-ethyl-d(5)-malonsaurediethylester, Harnstoff;

DOI:10.1002/jlcr.2580160505

upstream raw materials:

urea

Ethyl-d⁽⁵⁾-phenylmalonsaeurediethylester