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
|
| 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.
|
| 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.
|
| 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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