| Identification | More | [Name]
8-Chlorotheophylline | [CAS]
85-18-7 | [Synonyms]
8-CHLORO-1,3-DIMETHYL-2,6(1H,3H)-PURINEDIONE
8-CHLORO-1,3-DIMETHYL-2,6-PURINEDIONE
8-CHLORO-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
8-CHLORO-1,3-DIMETHYLXANTHINE
8-CHLOROTHEOPHYLLINE
AKOS BBS-00006435
LABOTEST-BB LT00138074
1,3-Dimethyl-8-chloroxanthine
8-chloro-3,7-dihydro-1,3-dimethyl-1h-purine-2,6-dione
8-chloro-3,7-dihydro-1,3-dimethyl-1h-purine-6-dione
8-chloro-theophyllin
Theophylline, 8-chloro-
8-Chlorothephyline
Theoclate
chlorotheophylline
8-Chloro-1,3-dimethyl-7H-purine-2,6-dione
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 | [EINECS(EC#)]
201-590-4 | [Molecular Formula]
C7H7ClN4O2 | [MDL Number]
MFCD00005581 | [Molecular Weight]
214.61 | [MOL File]
85-18-7.mol |
| Chemical Properties | Back Directory | [Appearance]
white to light yellow crystal powder | [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. | [form ]
Solid | [pka]
pKa 5.28 (Uncertain) | [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 Data | Back Directory | [Hazard Codes ]
Xn | [Risk Statements ]
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
R36/37/38:Irritating to eyes, respiratory system and skin .
R22:Harmful if swallowed. | [Safety Statements ]
S36:Wear suitable protective clothing .
S37/39:Wear suitable gloves and eye/face protection .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . | [RIDADR ]
2811 | [WGK Germany ]
3
| [RTECS ]
XH5063000
| [HazardClass ]
6.1(b) | [PackingGroup ]
III | [HS Code ]
29395900 |
| Hazard Information | Back Directory | [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.] |
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