Isoxazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, 3-cyclopropyl-5,7-dimethyl-(9CI)

Base Information

• Chemical Name: Isoxazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, 3-cyclopropyl-5,7-dimethyl-(9CI)
• CAS No.: 506437-25-8
• Molecular Formula: C10H11N3O3
• Molecular Weight: 221.21264
• DSSTox Substance ID: DTXSID80476769
• Nikkaji Number: J1.744.310K
• Wikidata: Q82308576
• Mol file: 506437-25-8.mol

Synonyms:506437-25-8;3-Cyclopropyl-5,7-dimethylisoxazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione;Isoxazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, 3-cyclopropyl-5,7-dimethyl- (9CI);DTXSID80476769;Isoxazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione,3-cyclopropyl-5,7-dimethyl-(9ci)

Chemical Property of Isoxazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, 3-cyclopropyl-5,7-dimethyl-(9CI)

Chemical Property:

• PSA: 70.03000
• LogP: 0.10260
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 221.08004122
• Heavy Atom Count: 16
• Complexity: 355

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=NOC(=C2C(=O)N(C1=O)C)C3CC3

Technology Process of Isoxazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, 3-cyclopropyl-5,7-dimethyl-(9CI)

There total 3 articles about Isoxazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, 3-cyclopropyl-5,7-dimethyl-(9CI) 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: 54.0%

N-(5-cyclopropyl-1,3-dimethyl-6-uracilyl)-S,S-diphenylsulfilimine (506437-22-5) → 3-cyclopropyl-5,7-dimethylisoxazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione (506437-25-8)

Guidance literature:

In acetonitrile; UV-irradiation;

DOI:10.1016/S0040-4020(02)01302-9

Reference yield:

1,3-Dimethyl-6-chlorouracil (6972-27-6) → 3-cyclopropyl-5,7-dimethylisoxazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione (506437-25-8)

Guidance literature:

Multi-step reaction with 3 steps

1: 85 percent / triethylamine / methanol / 5 h / Heating

2: 76 percent / triethylamine / CH₂Cl₂ / 20 °C

3: 54 percent / acetonitrile / UV-irradiation

With triethylamine; In methanol; dichloromethane; acetonitrile;

DOI:10.1016/S0040-4020(02)01302-9

Reference yield:

N-(1,3-dimethyl-6-uracilyl)-S,S-diphenylsulfilimine (506437-12-3) → 3-cyclopropyl-5,7-dimethylisoxazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione (506437-25-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 76 percent / triethylamine / CH₂Cl₂ / 20 °C

2: 54 percent / acetonitrile / UV-irradiation

With triethylamine; In dichloromethane; acetonitrile;

DOI:10.1016/S0040-4020(02)01302-9

upstream raw materials:

N-(5-cyclopropyl-1,3-dimethyl-6-uracilyl)-S,S-diphenylsulfilimine

1,3-Dimethyl-6-chlorouracil

N-(1,3-dimethyl-6-uracilyl)-S,S-diphenylsulfilimine