1,3-Dimethyluric acid

Base Information

• Chemical Name: 1,3-Dimethyluric acid
• CAS No.: 944-73-0
• Molecular Formula: C7H8N4O3
• Molecular Weight: 196.166
• Hs Code.: 29339900
• European Community (EC) Number: 213-410-1
• NSC Number: 95854
• UNII: C222JTI9I3
• DSSTox Substance ID: DTXSID50241466
• Nikkaji Number: J125.707B
• Wikidata: Q27136946
• Metabolomics Workbench ID: 37893
• ChEMBL ID: CHEMBL795
• Mol file: 944-73-0.mol

Synonyms:1,3-dimethyluric acid

Chemical Property of 1,3-Dimethyluric acid

Chemical Property:

• Vapor Pressure: 1.93E-11mmHg at 25°C
• Melting Point: ≥300 °C(lit.)
• Refractive Index: 1.675
• Boiling Point: 520.2 °C at 760 mmHg
• PKA: 5.61±0.50(Predicted)
• Flash Point: 268.4 °C
• PSA: 92.65000
• Density: 1.63 g/cm³
• LogP: -1.74640
• Storage Temp.: −20°C
• Solubility.: 1 M NH4OH: soluble50mg/mL, clear to slightly hazy, colorless to
• XLogP3: -0.5
• 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

1,3-Dimethyluric Acid ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2
• Uses: 1,3-Dimethyluric Acid, is a metabolite of Caffeine (C080100), that is shown to have some of Its similar effects.

Technology Process of 1,3-Dimethyluric acid

There total 46 articles about 1,3-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: 92.0%

(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-carbamic acid ethyl ester (49810-21-1) → 1,3-dimethyluric acid (944-73-0)

Guidance literature:

With methanol; sodium methylate; Reflux;

Reference yield: 89.0%

C7H10N4O4 → 1,3-dimethyluric acid (944-73-0)

Guidance literature:

at 235 ℃;

DOI:10.1002/chem.200601231

Reference yield: 86.8%

4,5-Diamino-1,3-dimethyluracil (5440-00-6) + urea (57-13-6) → 1,3-dimethyluric acid (944-73-0)

Guidance literature:

In 1,2-dimethoxyethane; at 150 - 180 ℃; Solvent;

upstream raw materials:

1-methyluric acid

methyl iodide

6-chloro-5,5-dimethoxy-1,3-dimethyl-dihydro-pyrimidine-2,4-dione

urea

Downstream raw materials:

8-Thiotheophylline

8-methyltheophylline

1,3,9-trimethyluric acid

5-amino-1,3-dimethyl-4-thio-barbituric acid

Refernces

• 1、 Bobkov, V. N.,Zvolinskaya, T. V.,Kuz'menko, I. I.. "SOLVOLYSIS OF 8-BROMOTHEOPHYLLINE BY ACETIC ANHYDRIDE IN THE PRESENCE OF POTASSIUM FLUORIDE". . p. 560. Retrieved 1991.
• 2、 Ramakrishna Reddy,Muddam, Bhooshan,Sambashiva Rao,Rajanna,Panasa Reddy,Thirumala Chary. "Br?nsted acid catalysis in the oxidation of purine based alkaloids by Mn(VII) in aqueous acetonitrile and sodium fluoride medium: A kinetic approach". . p. 1051 - 1057. Retrieved 2021/05/10.
• 3、 -. "One-step synthesis method of 1,3-dimethyl uric acid". Paragraph 0018-0023. . Retrieved 2019/10/04.