8-Chlorotheophylline

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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

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

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