Theophylline
CAS: 58-55-9
Molecular Formula: C7H8N4O2
Name | Theophylline
|
Synonyms | accurbron Theophylline Acet-theocin dimethylxanthine 1,3-dimethyl-xanthin Theophylline anhydrous 3h)-dione,1,3-dimethyl-purine-6(1h 3,7-dihydro-1,3-dimethyl-1h-purine-6-dione 1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione 6-dione,3,7-dihydro-1,3-dimethyl-1H-Purine-2 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl- 1,3-dimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
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CAS | 58-55-9
|
EINECS | 200-385-7 |
InChI | InChI=1/C7H10N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3-5H,1-2H3,(H,8,9) |
InChIKey | ZFXYFBGIUFBOJW-UHFFFAOYSA-N |
58-55-9 - Physico-chemical Properties
Molecular Formula | C7H8N4O2
|
Molar Mass | 180.16 |
Density | 1.3640 (rough estimate) |
Melting Point | 271-273°C |
Boling Point | 312.97°C (rough estimate) |
Flash Point | 11°C |
Water Solubility | 8.3 g/L (20 ºC) |
Solubility | Soluble in water, ethanol, chloroform, soluble in alkali, ammonia and dilute acid, insoluble in ether. |
Vapor Presure | 2.72E-06mmHg at 25°C |
Appearance | White to off-white crystalline powder |
Color | white |
Merck | 14,9285 |
BRN | 13463 |
pKa | 8.77(at 25℃) |
Storage Condition | 2-8°C |
Stability | Stable. Incompatible with strong oxidizing agents. |
Sensitive | Sensitive to air |
Refractive Index | 1.6700 (estimate) |
MDL | MFCD00079619 |
Physical and Chemical Properties | White Crystal or crystalline powder, odorless, bitter taste. Mp270-274. It is soluble in water (1:120), ethanol (1:18), chloroform (1:86), alkali hydroxide, ammonia, dilute hydrochloric acid and dilute nitric acid at room temperature, slightly soluble in ether. Moderate toxicity, LD50 (rat, oral) 300mg/kg. |
Use | Mainly used for the treatment of bronchial and cardiac asthma, can also be used for cardiac edema |
58-55-9 - Risk and Safety
Risk Codes | R22 - Harmful if swallowed R39/23/24/25 - R23/24/25 - Toxic by inhalation, in contact with skin and if swallowed. R11 - Highly Flammable R36/37/38 - Irritating to eyes, respiratory system and skin.
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Safety Description | S7 - Keep container tightly closed. S16 - Keep away from sources of ignition. S36/37 - Wear suitable protective clothing and gloves. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) S36 - Wear suitable protective clothing. S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S24/25 - Avoid contact with skin and eyes.
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UN IDs | UN 2811 6.1/PG 3 |
WGK Germany | 1 |
RTECS | XH3850000 |
FLUKA BRAND F CODES | 10-23 |
TSCA | Yes |
HS Code | 29395900 |
Hazard Class | 6.1(b) |
Packing Group | III |
Toxicity | LD50 oral in rabbit: 350mg/kg |
58-55-9 - Reference
Reference Show more | 1. Dong Yanru, Cao Yanyan, Lu Jiachun, Mei Sifan, he run, Chen Ping. Crystallographic study of catechin-caffeine complex... |
58-55-9 - Standard
Authoritative Data Verified Data
This product is 1, 3-dimethyl-3, 7-dihydro-1h-purine-2, 6-dione monohydrate or anhydrous. Calculated as dry, containing no less than 99.0% anhydrous theophylline (C7H8N4O2).
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