5-(3-Nitrobenzylidene)-2-thioxodihydropyrimidine-4,6(1h,5h)-dione

Base Information

• Chemical Name: 5-(3-Nitrobenzylidene)-2-thioxodihydropyrimidine-4,6(1h,5h)-dione
• CAS No.: 60045-64-9
• Molecular Formula: C11H7N3O4S
• Molecular Weight: 277.26
• NSC Number: 89382
• DSSTox Substance ID: DTXSID90975470
• Nikkaji Number: J2.253.304E
• ChEMBL ID: CHEMBL408043

Synonyms:5-(3-nitrobenzylidene)-2-thioxodihydropyrimidine-4,6(1h,5h)-dione;CHEMBL408043;60501-32-8;60045-64-9;NSC89382;NCIOpen2_005684;DTXSID90975470;BDBM50375184;NSC-89382;STL481918;AKOS001047743;SR-01000212833;SR-01000212833-1;4,6-Dihydroxy-5-[(3-nitrophenyl)methylidene]pyrimidine-2(5H)-thione

Chemical Property of 5-(3-Nitrobenzylidene)-2-thioxodihydropyrimidine-4,6(1h,5h)-dione

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: 1.6g/cm³
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 277.01572689
• Heavy Atom Count: 19
• Complexity: 461

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C=C2C(=O)NC(=S)NC2=O

Technology Process of 5-(3-Nitrobenzylidene)-2-thioxodihydropyrimidine-4,6(1h,5h)-dione

There total 4 articles about 5-(3-Nitrobenzylidene)-2-thioxodihydropyrimidine-4,6(1h,5h)-dione 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: 91.5%

4,6-dihydroxy-2-mercaptopyrimidine (504-17-6,157796-99-1,924832-30-4) + 3-nitro-benzaldehyde (99-61-6) → 5-(3-nitrobenzylidine)-2-thiobarbituric acid (60045-64-9)

Guidance literature:

With 1-butyl-3-methylimidazolium Tetrafluoroborate; at 20 ℃; for 2h;

DOI:10.1080/00397910500288254

Reference yield:

4,6-dihydroxy-2-mercaptopyrimidine (504-17-6,157796-99-1,924832-30-4) + 3-nitro-benzaldehyde (99-61-6) → C15H9N5O6S2 + 5-(3-nitrobenzylidine)-2-thiobarbituric acid (60045-64-9)

Guidance literature:

With bromocyane; L-Tartaric acid; In methanol; at 0 - 20 ℃; screw cap tube;

DOI:10.5012/bkcs.2011.32.9.3382

Reference yield:

4,6-dihydroxy-2-mercaptopyrimidine (504-17-6,157796-99-1,924832-30-4) + 3-nitro-benzaldehyde (99-61-6) → 5-(3-nitrobenzylidine)-2-thiobarbituric acid (60045-64-9) + C15H11N5O6S2

Guidance literature:

In tert-butyl alcohol; for 1h; Heating;

upstream raw materials:

4,6-dihydroxy-2-mercaptopyrimidine

3-nitro-benzaldehyde

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