Sodium theophylline

Base Information

• Chemical Name: Sodium theophylline
• CAS No.: 3485-82-3
• Deprecated CAS: 101706-04-1,30880-83-2
• Molecular Formula: C7H8 N4 O2 . Na
• Molecular Weight: 202.148
• Hs Code.: 2933990090
• UNII: 5OIB3Y3T0J
• Mol file: 3485-82-3.mol

Synonyms:Sodium theophylline;5OIB3Y3T0J;1,3-Dimethylxanthine sodium salt;sodium theophyllinate;1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, sodium salt (1:1);Theophylline, sodium salt;W-106703

Chemical Property of Sodium theophylline

Chemical Property:

• Boiling Point: 271.1°Cat760mmHg
• Flash Point: 117.8°C
• PSA: 69.78000
• Density: g/cm³
• LogP: -1.41060
• 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:

99%, ^*data from raw suppliers

SODIUM THEOPHYLLINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)N=C[N-]2.[Na+]

Technology Process of Sodium theophylline

There total 5 articles about Sodium theophylline 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: 85.5%

1,3-dimethyl-4-amino-5-(formylamino)uracil (7597-60-6) → theophylline sodium salt (3485-82-3)

Guidance literature:

With sodium hydroxide; In water; at 70 - 95 ℃; Temperature;

Reference yield:

1,3-dimethyl-6-iminouracil (17743-04-3) → theophylline sodium salt (3485-82-3)

Guidance literature:

Multi-step reaction with 4 steps

1: water; acetic acid; sodium nitrite / 0.42 h / 35 °C / pH 3.5 - 4.5

2: sodium hydrogencarbonate; hydrogen / water / 48 °C / 2625.26 Torr / pH 7

3: tetrabutyl-ammonium chloride / 0.5 h / 60 °C

4: sodium hydrogencarbonate / 5 h / 88 °C / pH 9 / Large scale

With tetrabutyl-ammonium chloride; water; hydrogen; sodium hydrogencarbonate; acetic acid; sodium nitrite; In water;

Reference yield:

1,3-dimethyl-6-imino-5-isonitrosouracil (58537-55-6) → theophylline sodium salt (3485-82-3)

Guidance literature:

Multi-step reaction with 3 steps

1: sodium hydrogencarbonate; hydrogen / water / 48 °C / 2625.26 Torr / pH 7

2: tetrabutyl-ammonium chloride / 0.5 h / 60 °C

3: sodium hydrogencarbonate / 5 h / 88 °C / pH 9 / Large scale

With tetrabutyl-ammonium chloride; hydrogen; sodium hydrogencarbonate; In water;

upstream raw materials:

1,3-dimethyl-6-imino-5-isonitrosouracil

1,3-dimethyl-4-amino-5-(formylamino)uracil

1-(2-cyanoacetyl)-1,3-dimethyl-urea

1,3-dimethyl-6-iminouracil

Downstream raw materials:

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

7-[(5-methyl-1,2,4-oxadiazol-3-yl)-methyl]-theophylline

7-<4-(2-nitroimidazol-1-yl)butyl>theophylline

Refernces

• 1、 -. "Method for synthesizing caffeine". Paragraph 0034; 0037; 0039; 0042; 0044; 0047; 0060-0061. . Retrieved 2021/01/04.