Introduction：Basic information about 8-Chlorotheophylline CAS 85-18-7, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
8-Chlorotheophylline Basic information
| Product Name: | 8-Chlorotheophylline |
| Synonyms: | H-Purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl-;1,3-Dimethyl-8-chloro-9H-purine-2,6(1H,3H)-dione;8-Chloro-1,2,3,6-tetrahydro-1,3-dimethyl-7H-purine-2,6-dione;8-Chlorotheophylline,99%;8-chloro-3,9-dihydro-1,3-diMethyl-1H-Purine-2,6-dione;NSC 6113;8-chloro-1,3-diMethyl-1H-purine-2,6(3H,7H)-dione;8-CHLOROTHEOPHYLLINE |
| CAS: | 85-18-7 |
| MF: | C7H7ClN4O2 |
| MW: | 214.61 |
| EINECS: | 201-590-4 |
| Product Categories: | Bases & Related Reagents;Heterocycles;Nucleotides;Pharmaceutical Raw Materials;Alkaloids (Others);Alkaloids;Biochemistry;john's |
| Mol File: | 85-18-7.mol |
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8-Chlorotheophylline Chemical Properties
| Melting point | 290 °C (dec.)(lit.) |
| Boiling point | 455.0±55.0 °C(Predicted) |
| density | 1.8869 (rough estimate) |
| refractive index | 1.5560 (estimate) |
| storage temp. | Inert atmosphere,2-8°C |
| solubility | Soluble in sodium hydroxide. |
| pka | pKa 5.28 (Uncertain) |
| form | Solid |
| color | White to Off-White |
| Water Solubility | SLIGHTLY SOLUBLE |
| BRN | 203068 |
| InChI | InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10) |
| InChIKey | RYIGNEOBDRVTHA-UHFFFAOYSA-N |
| SMILES | N1C2=C(N(C)C(=O)N(C)C2=O)NC=1Cl |
| CAS DataBase Reference | 85-18-7(CAS DataBase Reference) |
| NIST Chemistry Reference | 1H-purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl-(85-18-7) |
Safety Information
| Hazard Codes | Xn |
| Risk Statements | 20/21/22-36/37/38-22 |
| Safety Statements | 36-37/39-26 |
| RIDADR | 2811 |
| WGK Germany | 3 |
| RTECS | XH5063000 |
| HazardClass | 6.1(b) |
| PackingGroup | III |
| HS Code | 29395900 |
8-Chlorotheophylline Usage And Synthesis
| Chemical Properties | white to light yellow crystal powder |
| Uses | 8-Chlorotheophylline is a stimulant drug. It can be used as a binding agent to form stable salts of pharmaceutical drugs. |
| Definition | ChEBI: 1,3-Dimethylxanthine in which the hydrogen at position 8 is substituted by chlorine. |
| Purification Methods | It crystallises from H2O or EtOH (m 304o, dec). The choline salt crystallises from H2O with m 60-62o (2 H2O) and m 97-99o (anhydrous). [Beilstein 26 H 473, II 276, 26 III/IV 2442.] |
8-Chlorotheophylline Preparation Products And Raw materials
| Raw materials | Iodine-->Caffeine |
