3,7-Dimethyluric acid

Base Information

• Chemical Name: 3,7-Dimethyluric acid
• CAS No.: 13087-49-5
• Molecular Formula: C7H8 N4 O3
• Molecular Weight: 196.166
• Hs Code.: 2933990090
• UNII: LR195N9E9A
• DSSTox Substance ID: DTXSID10156769
• Nikkaji Number: J367.208E
• Wikidata: Q27136999
• Metabolomics Workbench ID: 37962
• ChEMBL ID: CHEMBL430928
• Mol file: 13087-49-5.mol

Synonyms:3,7-dimethyluric acid;3,7-DMU

Chemical Property of 3,7-Dimethyluric acid

Chemical Property:

• Melting Point: ≥300 °C
• Boiling Point: °Cat760mmHg
• PKA: 5.84±0.70(Predicted)
• Flash Point: °C
• PSA: 93.17000
• Density: 1.63g/cm³
• LogP: -0.92180
• XLogP3: -1.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 196.05964013
• Heavy Atom Count: 14
• Complexity: 386

Purity/Quality:

98%,99%, ^*data from raw suppliers

3,7-Dimethyluric acid ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CN1C2=C(NC1=O)N(C(=O)NC2=O)C
• Uses: 3,7-Dimethyluric Acid is caffeine metabolite which eliminates through urine.

Technology Process of 3,7-Dimethyluric acid

There total 21 articles about 3,7-Dimethyluric 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:

theobromine / (83-67-0) → 3,7-dimethyluric acid (13087-49-5)

Guidance literature:

With phosphate buffer; D-glucose; 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione; mixed culture of Klebsiella and Rhodococcus; at 29 - 30 ℃; for 12h; Yield given;

DOI:10.1039/a900089e

Reference yield:

methyl iodide (74-88-4) → 3,7-dimethyluric acid (13087-49-5)

Guidance literature:

With diethyl ether; at 170 - 175 ℃;

Reference yield:

→ 3,7-dimethyluric acid (13087-49-5)

Guidance literature:

With hydrogenchloride; tin(ll) chloride;

upstream raw materials:

diethyl ether

7-methyluric acid

methyl iodide

5-chloro-3,7-dimethyl-5,7-dihydro-3H-purine-2,6,8-trione

Downstream raw materials:

1,3,7-trimethyluric acid

7-methyluric acid

8-methoxycaffeine

8-chloro-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione

Refernces

• 1、 Madyastha,Sridhar. "Highly efficient C-8 oxidation of substituted xanthines with substitution at the 1-, 3-, and 7- Positions using biocatalysts". . p. 677 - 680. Retrieved 2007/10/03.