5-(sec-Pentyl)barbituric acid

Base Information

• Chemical Name: 5-(sec-Pentyl)barbituric acid
• CAS No.: 83-29-4
• Molecular Formula: C₉H₁₄N₂O₃
• Molecular Weight: 198.222
• European Community (EC) Number: 201-465-4
• NSC Number: 92501
• UNII: T2UTA4V8KJ
• DSSTox Substance ID: DTXSID401230129
• Nikkaji Number: J54.590B
• Mol file: 83-29-4.mol

Synonyms:5-(sec-Pentyl)barbituric acid;83-29-4;5-(1-Methylbutyl)barbituric acid;5-pentan-2-yl-1,3-diazinane-2,4,6-trione;Barbituric acid, 5-(1-methylbutyl)-;5-(1-Methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione;EINECS 201-465-4;NSC 92501;T2UTA4V8KJ;BRN 0187936;2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-;NSC-92501;NSC92501;UNII-T2UTA4V8KJ;5-(sec-pentyl)barbitursyre;NCIOpen2_001505;SCHEMBL8614546;QSELDKYOARDOCZ-UHFFFAOYSA-;DTXSID401230129;5-(1-methylbutyl) barbituric acid;LS-24612;Barbituric acid, 5-(1-methylbutyl)- (VAN);PENTOBARBITAL IMPURITY C [EP IMPURITY];PENTOBARBITAL SODIUM IMPURITY C [EP IMPURITY];2,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-

Chemical Property of 5-(sec-Pentyl)barbituric acid

Chemical Property:

• Melting Point: 166 °C
• PKA: 4.91±0.40(Predicted)
• PSA: 75.27000
• Density: 1.144g/cm³
• LogP: 1.06240
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 198.10044231
• Heavy Atom Count: 14
• Complexity: 255

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(C)C1C(=O)NC(=O)NC1=O

Technology Process of 5-(sec-Pentyl)barbituric acid

There total 8 articles about 5-(sec-Pentyl)barbituric acid 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:

5-Allyl-5-(1-methyl-butyl)-barbitursaeure; Secobarbital (76-73-3,29071-21-4,20224-45-7) → 1-penten (109-67-1) + 5-(1-methylbutyl)barbituric acid (83-29-4,22328-97-8) + 5-allyl-pyrimidine-2,4,6-trione (2565-43-7) + 2-pentene (109-68-2)

Guidance literature:

In hydrogenchloride; ethanol; for 20h; Ambient temperature; Irradiation;

Reference yield:

5-(N-hydroxylamino)-5-(1-methylbutyl)barbituric acid → 5-(1-methylbutyl)barbituric acid (83-29-4,22328-97-8)

Guidance literature:

With GLUTATHIONE; In methanol; aq. phosphate buffer; at 37 ℃; pH=7.4; Kinetics; Inert atmosphere;

Reference yield:

diethyl (1-methylbutyl)malonate (117-47-5) + urea (57-13-6) → 5-(1-methylbutyl)barbituric acid (83-29-4,22328-97-8)

Guidance literature:

diethyl (1-methylbutyl)malonate; With ethanol; sodium; for 0.0833333h;

urea; for 7h; Reflux;

upstream raw materials:

BARBITURIC ACID

2-Pentanone

diethyl (1-methylbutyl)malonate

5-Allyl-5-(1-methyl-butyl)-barbitursaeure; Secobarbital

Refernces

• 1、 -. "N-HYDROXYLAMINO-BARBITURIC ACID DERIVATIVES AS NITROXYL DONORS". Page/Page column 142-145. . Retrieved 2015/12/17.
• 2、 Preuss,Mueller. "Studies on the biotransformation of 5-(1'-methyl-n-butyl)-5-vinylbarbituric acid (Vinylbital). 2. Synthesis of some substances as possible degradatuon producrs of Vinylbital". . p. 606 - 610. Retrieved 2007/10/08.