8-Chlorotheophylline

For Research Use Only.
Category
Alkaloids
Cat.No.
NP0039
CAS
85-18-7
Product Name
8-Chlorotheophylline
Structure

Product Details

Description
A metabolite of Dyphylline which is a theophylline derivative used to treat and prevent wheezing and trouble breathing caused by ongoing lung disease.
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;8-chloro-3,9-dihydro-1,3-diMethyl-1H-Purine-2,6-dione;8-chloro-1,3-diMethyl-1H-purine-2,6(3H,7H)-dione;8-CHLOROTHEOPHYLLINE
IUPAC Name
8-chloro-1,3-dimethyl-7H-purine-2,6-dione
Molecular Weight
214.61
Molecular Formula
C7H7ClN4O2
Canonical SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl
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
Boiling Point
455.0±55.0°C (Predicted)
Melting Point
290°C (dec.)(lit.)
Purity
> 95%
Density
1.8869 g/cm3(rough estimate)
Solubility
Soluble in sodium hydroxide.
Storage
Inert atmosphere,2-8°C
BRN
203068
Color
Light Pink
Definition
ChEBI: 1,3-Dimethylxanthine in which the hydrogen at position 8 is substituted by chlorine.
EINECS
201-590-4
Form
Solid
Hazard Class
6.1(b)
Hazard Codes
Xn
HS Code
29395900
Packing Groups
III
pKa
pKa 5.28 (Uncertain)
Refractive Index
1.5560 (estimate)
RIDADR
2811
Risk Statements
20/21/22-36/37/38-22
RTECS
XH5063000
Safety Statements
36-37/39-26
Uses
8-Chlorotheophylline is a stimulant drug. It can be used as a binding agent to form stable salts of pharmaceutical drugs.
Water Solubility
SLIGHTLY SOLUBLE
WGK Germany
3
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