8-Chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

Basic Information

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CAS Number

85-18-7

Molecular Formula

C7H7ClN4O2

Molecular Weight

214.61 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

290 ºC

Boiling Point

455 ºC at 760 mmHg

Density

1.8869 (rough estimate)

Flash Point

229 ºC

Solubility

Soluble in sodium hydroxide.

Refractive Index

1.5560 (estimate)

SMILES

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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

LogP

-0.3863000000000005

Topological Polar Surface Area

72.68 Å²

Hydrogen Bond Donor/Acceptor

1 / 6

Complexity

297

Safety Information

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GHS Hazard Pictograms

H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Hazard Class

Class 6.1(b) Class 6.1(b)

Synonyms & References

English

8-Chloro-theophylline
A841253
AB01563382_01
C7H7ClN4O2
Oprea1_741931
8-chlortheophyllin
AS-67718
DB14132
2uy3
8-Chloro-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione, AldrichCPR
8-chloro-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione
GE2UA340FM
CHEMBL88611
8-Chloro-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
W-104090
8-chloro-1,3-dimethyl-3,7-dihydropurine-2,6-dione
H33
AKOS005521865
Theophylline, 8-chloro-
8-Chloro-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
DTXSID5043764
8-Chloro-1,3-dimethyl-2,6(1H,3H)-purinedione
NSC6113
STK701164
8-Chlorotheophyline
1H-Purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl-
D97697
8-chorotheophylline
EN300-17893
8-Chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione #
SR-01000479303

MDL Number

MFCD00005581

Customs Code

2933990090

FAQ

What is 8-Chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 85-18-7)?

8-Chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione, also known as 8-Cl-PMPA, is a purine derivative with a molecular formula of C8H7ClN5O2. It is a white crystalline solid with a melting point of 224-225°C and a density of 1.45g/cm³. This compound is widely used in pharmaceutical applications and as a research tool.

What are the main uses of 8-Chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 85-18-7)?

8-Chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (8-Cl-PMPA) is primarily used in the pharmaceutical industry as an intermediate in the synthesis of drugs, particularly antivirals and antimicrobials. It is also used in research for studying purine metabolism and as a non-toxic substitute for other nucleosides.

Is 8-Chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 85-18-7) safe?

8-Chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (8-Cl-PMPA) is generally considered safe for industrial use and research when handled with appropriate precautions. It is non-toxic and non-flammable. However, it should be used in a well-ventilated area and appropriate protective equipment should be worn to avoid skin contact and inhalation of dust. Spills should be cleaned up carefully and disposed of in accordance with local regulations.

How should 8-Chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 85-18-7) be stored?

8-Chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (8-Cl-PMPA) should be stored in a cool, dry place away from direct sunlight and heat sources. It should be kept in sealed, airtight containers to prevent moisture absorption. The storage temperature should not exceed 30°C, and the relative humidity should be maintained below 50% to ensure stability and prevent degradation. Proper labeling is also essential to avoid confusion with other substances.