Theophylline
Synonyms
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-;
Category
Non-ionic surfactant
> Amine
>> Heteroaromatic Amine
>>> Purine and its Derivatives
Chemical Numbering System
CAS: 58-55-9
EINECS: 200-385-7
Molecular Formula & Molecular Weight
Molecular Formula: C7H8N4O2
Molecular Weight: 180.16
Structure
Properties
Appearance (1), solid.
Solubility soluble in water.
Physical - chemical properties
|
Water solubility, g/L |
7.36 (25 °C)[1] |
Stability stable.
Risk Solid form: flammable material; irritation, irritation to skin, eye, respiratory system. Harmful products of combustion are CO, CO2, nitrogen oxides and so on. Contact with strong oxidants, can cause to burn.
GHS label: 
Animal Toxicity
Table 1 Animal toxicity values
|
guinea pig oral LD50 |
183mg/kg[2] |
|
guinea pig subcutaneous LDLo |
170mg/kg[2] |
|
mouse intramuscular LD50 |
271mg/kg[2] |
|
mouse intraperitoneal LD50 |
70mg/kg[2] |
|
mouse intravenous LD50 |
136mg/kg[2] |
|
mouse oral LD50 |
235mg/kg[2] |
|
mouse rectal LD50 |
166mg/kg[2] |
|
mouse subcutaneous LD50 |
138mg/kg[2] |
|
rabbit intravenous LD50 |
150mg/kg[2] |
|
rabbit oral LD50 |
350mg/kg[2] |
|
rat intraperitoneal LD50 |
150mg/kg[2] |
|
rat oral LD50 |
225mg/kg[2] |
|
rat intravenous LDLo |
240mg/kg[2] |
|
rat subcutaneous LDLo |
325mg/kg[2] |
Reproductive effect[1,2].
Overall carcinogenic evaluation: Group 3 (IARC).
Human Toxicity
Table 2 Human toxicity values
|
child intramuscular TDLo |
50mg/kg[2] |
|
child oral TDLo |
10mg/kg[2] |
|
human intravenous TDLo |
10mg/kg/D[2] |
|
human oral TDLo |
5mg/kg[2] |
|
human rectal TDLo |
6mg/kg[2] |
|
human subcutaneous TDLo |
3.5mg/kg[2] |
|
infant oral TDLo |
348mg/kg/4D-I[2] |
|
man intravenous LDLo |
3.429mg/kg[2] |
|
man parenteral LDLo |
12mg/kg[2] |
|
man oral TDLo |
66mg/kg[2] |
|
man oral TDLo |
86mg/kg[2] |
|
man oral TDLo |
129mg/kg[2] |
|
women oral LDLo |
130mg/kg[2] |
|
women intravenous TDLo |
120mg/kg/3D-C[2] |
|
women oral TDLo |
5mg/kg[2] |
|
women oral TDLo |
108mg/kg[2] |
|
women oral TDLo |
281mg/kg/4W[2] |
|
women oral TDLo |
388mg/kg[2] |
Ecology may be hazardous to environment. Water body should be given special attention.
Biodegradability biodegradable.
Characteristics excellent emulsifying, dispersing, anticorrosive, lubricating, antistatic abilities.
Synthesis
Quality Standards & Test Methods
1, Physical and chemical indexes
|
Item |
Physical and chemical indexes |
|
Solid |
|
|
Actives, %, ≥ |
95.0 |
Test Methods
(1), Actives
GB/T 13173 Surface active agents -- Detergents -- Testing methods
2, Hazardous substances indexes
|
Item |
Hazardous substances indexes |
|
Solid |
|
|
Heavy metals (as Pb), mg/kg, ≤ |
20 |
|
As, mg/kg, ≤ |
3 |
Test Methods
(1), Heavy metals (as Pb)
Safety and Technical Standards for Cosmetics (2015 Edition)
GB/T 30799 The test method of food detergents -- Determination of heavy metals
(2), As
Safety and Technical Standards for Cosmetics (2015 Edition)
GB/T 30797 The test method of food detergents -- Determination of total arsenic
3, Product standards
(1), Chinese standards
(1a), Chinese Pharmacopoeia (2020 Edition) Theophylline
4, Further explanation
(a), On physical and chemical indexes: firstly, shall be indicated carbon atom distribution; secondly, shall be indicated average molecular weight.
(b), Used in cosmetics, should be test for harmful substances or furtherly test for microorganisms, according to local regulations and standards.
Major Uses
1, Typical applications
Use as dispersing agent, emulsion stabilizer.
Use as anticorrosive agent.
Use as antistatic agent.
Use as intermediate in organic synthesis.
2, Personal care products
Conditioning agent, tonic in personal care products.
3, Medicine
Use as pharmaceutical ingredient (smooth muscle relaxant). (This section is for reference only, should be implemented according to local Pharmacopoeia.)
Manufacturers
References
[1]: HSDB. 58-55-9, Theophylline
[2]: ChemIDplus. 58-55-9, Theophylline
Update: 20200830(1);