Secobarbital

Base Information

• Chemical Name: Secobarbital
• CAS No.: 76-73-3
• Deprecated CAS: 29071-21-4
• Molecular Formula: C12H18 N2 O3
• Molecular Weight: 238.287
• Hs Code.: 2933530014
• European Community (EC) Number: 200-982-2,803-551-2
• UNII: 1P7H87IN75
• DSSTox Substance ID: DTXSID6044145
• Nikkaji Number: J4.551I
• Wikipedia: Secobarbital
• Wikidata: Q414788
• NCI Thesaurus Code: C61937
• Pharos Ligand ID: UJK8MUX94B6V
• Metabolomics Workbench ID: 42778
• ChEMBL ID: CHEMBL447
• Mol file: 76-73-3.mol

Synonyms:Meballymal;Quinalbarbitone;Sebar;Secobarbital;Secobarbital Sodium;Seconal;Seconal Sodium;Sodium, Secobarbital

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Chemical Property of Secobarbital

Chemical Property:

• Melting Point: 98°C
• Refractive Index: 1.4760 (estimate)
• Boiling Point: 380.88°C (rough estimate)
• PKA: 7.81±0.10(Predicted)
• Flash Point: 11 °C
• PSA: 75.27000
• Density: 1.079g/cm³
• LogP: 2.00870
• Storage Temp.: 2-8°C
• Water Solubility.: 1.728g/L(24 oC)
• XLogP3: 2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 238.13174244
• Heavy Atom Count: 17
• Complexity: 343

Purity/Quality:

Safty Information:

• Pictogram(s): F,T
• Hazard Codes: F,T
• Statements: 11-23/24/25-39/23/24/25-36/37/38-25
• Safety Statements: 36/37-45-26-16

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C
• Description: Secobarbital (CRM) (Item No. 21707) is a certified reference material categorized as a barbiturate. It extends intoxication and increases withdrawal effects in patients with a family history of alcoholism. Secobarbital is regulated as a Schedule II compound in the United States. Secobarbital (CRM) (Item No. 21707) is provided as a DEA exempt preparation. This product is intended for research and forensic applications.
• Uses: Barbiturates are being widely used as antiepileptics, hypnotics, and anesthetics Controlled substance.

Technology Process of Secobarbital

There total 2 articles about Secobarbital 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:

allyl bromide (106-95-6) → 5-Allyl-5-(1-methyl-butyl)-barbitursaeure; Secobarbital (76-73-3,29071-21-4,20224-45-7)

Guidance literature:

DOI:10.1021/ja01326a087 DOI:10.1021/ja01320a043

Reference yield:

→ 5-Allyl-5-(1-methyl-butyl)-barbitursaeure; Secobarbital (76-73-3,29071-21-4,20224-45-7)

Guidance literature:

Seconal, (CH3)2SO4;

DOI:10.1021/ac60285a029

Reference yield: 72.0%

5-Allyl-5-(1-methyl-butyl)-barbitursaeure; Secobarbital (76-73-3,29071-21-4,20224-45-7) → 5-(1-Methylbutyl)-5-(2-hydroxypropyl)-barbituric acid (33841-18-8)

Guidance literature:

With water; hydrogen cation;

DOI:10.1016/0223-5234(88)90011-6

upstream raw materials:

allyl bromide

Downstream raw materials:

5-(1-Methylbutyl)-5-(2-hydroxypropyl)-barbituric acid

5-(2-hydroxy-3-iodo-propyl)-5-(1-methyl-butyl)-barbituric acid

1-penten

5-(1-methylbutyl)barbituric acid