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

MSDS

• Language:English Provider:8-Chloro-1,3-dimethyl-2,6(1H,3H)-purinedione
• Language:English Provider:SigmaAldrich
• Language:English Provider:ACROS
• Language:English Provider:ALFA

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(85-18-7)Related Product Information

• Diprophylline
• Dimethicone
• Poly(dimethylsiloxane)
• Aminophylline
• CHLORODIMETHYLVINYLSILANE
• Dimethyl ether
• DIMETHYLTHEXYLSILYL CHLORIDE
• Dimethyl sulfoxide
• Dimethyl phthalate
• Dimethyl sebacate
• Dimethyl fumarate
• ETHANE
• Chlorodimethylphenylsilane
• tert-Butyldimethylsilyl chloride
• Dimethyl carbonate
• Doxofylline
• N,N-Dimethylformamide
• N,N-Dimethylacetamide