3485-82-3

Basic information

• Product Name: 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione, sodium salt
• Synonyms: 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione, sodium salt;Theophyllinesodiumsalt;1,3-DIMETHYLXANTHINE SODIUM SALT;6-dione, 3,7-dihydro-1,3-dimethyl-1h-purine- sodium salt;heophylline, sodium deriv.;sodium theophylline;sodium thiophyllinate;1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, sodium salt
• CAS NO: 3485-82-3
• Molecular Formula: C₇H₇N₄O₂*Na
• Molecular Weight: 203.15379
• EINECS: 222-472-9
• Mol File: 3485-82-3.mol

Chemical Properties

• Boiling Point: 271.1°Cat760mmHg
• Flash Point: 117.8°C
• Appearance: /
• Density: g/cm³
• CAS DataBase Reference: 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione, sodium salt(CAS DataBase Reference)
• NIST Chemistry Reference: 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione, sodium salt(3485-82-3)
• EPA Substance Registry System: 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione, sodium salt(3485-82-3)

Safety Data

• Hazardous Substances Data: 3485-82-3(Hazardous Substances Data)

Usage

Uses

Used in Pharmaceutical Industry:
Sodium theophylline is used as a bronchodilator for the treatment of respiratory conditions such as asthma and chronic obstructive pulmonary disease (COPD). It helps to relax the smooth muscles in the airways, making it easier for patients to breathe. The sodium salt form improves the solubility and absorption of theophylline, enhancing its therapeutic effects.
Used in Central Nervous System Stimulation:
Sodium theophylline is used as a stimulant for the central nervous system. Its stimulant effects can help to increase alertness and reduce fatigue in certain conditions.
Used in Diuretic Applications:
Sodium theophylline possesses diuretic effects, which can help to increase urine output and reduce fluid retention in the body. This can be beneficial in the management of conditions such as heart failure or kidney disease.
Used in Heart Rate Regulation:
Sodium theophylline can increase heart rate, making it useful in certain medical conditions where an increase in heart rate is desired, such as in the treatment of bradycardia.
However, it is important to note that sodium theophylline can also have side effects such as nausea, headaches, and palpitations. Therefore, it should be used with caution in patients with certain medical conditions or when taking other medications.

InChI:InChI=1/C7H8N4O2.Na/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;/h3H,1-2H3,(H,8,9);/q;+1

Upstream product

• 43108-85-6 1,3-dimethyl-4-imino-5-isonitrosourazine 
• 17743-04-3 1,3-dimethyl-6-iminouracil 
• 39615-79-7 1-(2-cyanoacetyl)-1,3-dimethyl-urea 
• 7597-60-6 1,3-dimethyl-4-amino-5-(formylamino)uracil 
• 58537-55-6 1,3-dimethyl-6-imino-5-isonitrosouracil 

Downstream Products

• 137046-51-6 7-<4-(2-nitroimidazol-1-yl)butyl>theophylline 
• 88338-63-0 7-[(5-methyl-1,2,4-oxadiazol-3-yl)-methyl]-theophylline 
• 58-08-2 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione 

Relevant articles and documents

Method for synthesizing caffeine

The invention discloses a method for synthesizing caffeine, and relates to the technical field of preparation of heterocyclic compounds containing purine ring systems. The preparation method comprisesthe following steps: mixing cyanoacetic acid and acetic anhydride at 30-80 DEG C for reaction, adding a solvent and dimethylurea, cooling to room temperature after reflux reaction is finished, filtering, concentrating filtrate, combining solids to obtain dimethylacetamide, adding liquid caustic soda to adjust the pH to 8-11, and reacting at 80-100 DEG C to generate dimethyl 4AU; the method comprises the following steps: completely dissolving dimethyl 4AU in formic acid, adding sodium nitrite, reacting at room temperature, adding a catalyst, keeping the temperature at 30-70 DEG C, recovering the catalyst after the reaction is finished, and concentrating mother liquor to recover formic acid, thereby obtaining dimethyl FAU; adding water and liquid caustic soda into dimethyl FAU, and carryingout a ring-closure reaction to obtain theophylline sodium salt; the theophylline sodium salt is subjected to methylation reaction and refining to obtain caffeine. The method has the advantages of accessible raw materials, mild and controllable reaction conditions, fewer steps, high yield and greatly higher product quality, is simple to operate, and can easily implement industrial production.

Preparation method of theophylline sodium salt

The invention relates to the technical field of pharmaceutical chemicals, and particularly discloses a preparation method of theophylline sodium salt. The preparation method of theophylline sodium salt comprises the following process steps: mixing cyanoacetic acid and acetic anhydride for reaction to obtain mixed anhydride, and performing a condensation reaction on the mixed anhydride and 1,3-dimethylurea to obtain 1,3-dimethyl cyanoacetylurea; sequentially carrying out cyclization, nitrosation, hydrogenation and acylation on the 1,3-dimethyl cyanoacetylurea to obtain 1,3-dimethyl-4-amino-5-formylamino uracil; subjecting the 1,3-dimethyl-4-amino-5-formylamino uracil to ring closing to obtain the theophylline sodium salt. According to the preparation method, the reaction conditions are mildand easy to control, the product yield is high, byproducts are few, strong ammonia gas smell is avoided, the cost is low, and generated pollution wastes are few.