3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione, sodium salt

Base Information

• Chemical Name: 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione, sodium salt
• CAS No.: 1010-59-9
• Molecular Formula: C7H8 N4 O2 . Na
• Molecular Weight: 202.148
• Hs Code.: 2933990090
• European Community (EC) Number: 213-775-7
• Mol file: 1010-59-9.mol

Synonyms:Sodium theobromine;Theobromine sodium;3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione, sodium salt;Theobromine, sodium salt;1010-59-9;Theobrominate de sodium;Theobrominate de sodium [French];EINECS 213-775-7;sodium;3,7-dimethylpurin-1-ide-2,6-dione;soda caffeine;SCHEMBL8006560;LS-149389;1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-, sodium salt;3,7-DIHYDRO-3,7-DIMETHYL-1H-PURINE-2,6-DIONE,SODIUM SALT

Chemical Property of 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione, sodium salt

Chemical Property:

• Vapor Pressure: 1.23E-10mmHg at 25°C
• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 61.82000
• Density: g/cm³
• LogP: -1.25390
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 202.04666976
• Heavy Atom Count: 14
• Complexity: 272

Purity/Quality:

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

THEOBROMINE SODIUM 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=NC2=C1C(=O)[N-]C(=O)N2C.[Na+]

Technology Process of 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione, sodium salt

There total 3 articles about 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione, sodium salt 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:

C7H10N4O3 → theobromine sodium salt (1010-59-9)

Guidance literature:

With sodium hydroxide; at 55 - 95 ℃; for 1h; pH=11; Temperature; Large scale;

Reference yield:

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione (58-08-2,138455-22-8,95789-13-2) → theobromine sodium salt (1010-59-9)

Guidance literature:

Multi-step reaction with 3 steps

1: sodium hydroxide / water / 75 - 103 °C / Large scale

2: sodium isocyanate; acetic acid / water / 9 h / 58 - 62 °C / pH 5.5-5.6 / Large scale

3: sodium hydroxide / 1 h / 55 - 95 °C / pH 11 / Large scale

With sodium isocyanate; acetic acid; sodium hydroxide; In water;

Reference yield:

C8H11N4O3(1-)*Na(1+) → theobromine sodium salt (1010-59-9)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium isocyanate; acetic acid / water / 9 h / 58 - 62 °C / pH 5.5-5.6 / Large scale

2: sodium hydroxide / 1 h / 55 - 95 °C / pH 11 / Large scale

With sodium isocyanate; acetic acid; sodium hydroxide; In water;

upstream raw materials:

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Downstream raw materials:

1-(2-diethylamino-ethyl)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione

1-(2-acetoxy-benzoyl)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione

theobromine /

1-(2-hydroxy-ethyl)-3,7-dimethyl-8-phenylsulfanyl-3,7-dihydro-purine-2,6-dione

Refernces