Barbituric acid, 5-allyl-5-(1-methylbutyl)-, (S)-(-)-

Base Information

• Chemical Name: Barbituric acid, 5-allyl-5-(1-methylbutyl)-, (S)-(-)-
• CAS No.: 20224-45-7
• Molecular Formula: C₁₂H₁₈N₂O₃
• Molecular Weight: 238.287
• UNII: FG3SCI1960
• DSSTox Substance ID: DTXSID2048874
• Nikkaji Number: J51.933B
• Wikidata: Q27277973
• Metabolomics Workbench ID: 126921
• ChEMBL ID: CHEMBL2144731
• Mol file: 20224-45-7.mol

Synonyms:S(-)-Secobarbital;Secobarbital, (-)-;R-(+)-Secobarbital;BARBITURIC ACID, 5-ALLYL-5-(1-METHYLBUTYL)-, (S)-(-)-;UNII-FG3SCI1960;FG3SCI1960;20224-45-7;DTXSID2048874;S(-)-5-Allyl-5-(1-methylbutyl)-barbituric acid;2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-5-(2-propenyl)-, (S)-;Quinal barbitone;(S)-secobarbital;NCGC00247331-02;NCGC00247712-01;(?)-Secobarbital;(S)-(-)-Secobarbital;(-)-SECOBARBITAL;SCHEMBL80735;SECOBARBITAL, (S)-;MLS002320681;(S)-(-)-SECONAL;CHEMBL2144731;DTXCID2028800;HMS2272L06;Tox21_112868;5-[(2S)-pentan-2-yl]-5-prop-2-enyl-1,3-diazinane-2,4,6-trione;NCGC00247331-01;LS-23759;SMR001338827;CAS-22328-94-5;(S)-5-ALLYL-5-(2'-PENTYL)BARBITURIC ACID;Q27277973;5-(1-Methylbutyl)-5-propenylbarbituric acid (quinal barbitone);2,4,6(1H,3H,5H)-PYRIMIDINETRIONE, 5-((1S)-1-METHYLBUTYL)-5-(2-PROPEN-1-YL)-;2,4,6(1H,3H,5H)-PYRIMIDINETRIONE, 5-((1S)-1-METHYLBUTYL)-5-(2-PROPENYL)-

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Chemical Property of Barbituric acid, 5-allyl-5-(1-methylbutyl)-, (S)-(-)-

Chemical Property:

• PSA: 75.27000
• Density: 1.079g/cm³
• LogP: 2.00870
• 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):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C
• Isomeric SMILES: CCC[C@H](C)C1(C(=O)NC(=O)NC1=O)CC=C

Technology Process of Barbituric acid, 5-allyl-5-(1-methylbutyl)-, (S)-(-)-

There total 2 articles about Barbituric acid, 5-allyl-5-(1-methylbutyl)-, (S)-(-)- 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

upstream raw materials:

allyl bromide