7-(2-Chloroethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

Basic Information

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CAS Number

5878-61-5

Molecular Formula

C9H11ClN4O2

Molecular Weight

242.67 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

123.0 to 127.0 deg-C

Boiling Point

459.8°C at 760 mmHg

Flash Point

231.9°C

Solubility

Soluble in DMSO. Moderately soluble in ethanol.

Refractive Index

1.5790 (estimate)

SMILES

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CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCl

InChI

InChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3

InChIKey

QCIARNIKNKKHFH-UHFFFAOYSA-N

LogP

-0.32750000000000035

Topological Polar Surface Area

61.82 Å²

Hydrogen Bond Donor/Acceptor

0 / 6

Complexity

325

Safety Information

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GHS Hazard Pictograms

H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Synonyms & References

English

EINECS 227-553-2
SCHEMBL515987
PD094029
NSC337614
KBio2_002440
Q27185964
A869362
C2748
Spectrum4_001150
Benaphyllin
CS-0128738
CHEMBL23903
BENAPHYLLINE
BRN 0251755
1H-Purine-2, 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl-
7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione
Spectrum3_001020
KBioSS_002446
DivK1c_006887
GS-6128
SpecPlus_000791
KBio2_005008
7-(2-Chloroethyl)-1,3-dimethyl-(1H,3H)-purine-2,6-dione
NS00015327
7-(2-Chloroethyl)-1,3-dimethylxanthine
Spectrum_001908
SMR000387086
AE-641/00846053
Spectrum2_001817
SPBio_001833
7-(beta-Chlorethyl)theophylline

MDL Number

MFCD00005760

Customs Code

2933990090

FAQ

What are the physical and chemical properties of 7-(2-Chloroethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 5878-61-5)?

7-(2-Chloroethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione has a crystalline form and a molecular weight of approximately 291.03 g/mol. It is slightly soluble in water and ethanol. The compound is relatively stable but may react with strong acids or bases. It shows limited reactivity under normal conditions.

How is 7-(2-Chloroethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 5878-61-5) typically synthesized?

7-(2-Chloroethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione is typically synthesized through a multi-step process involving the synthesis of 2-chloroethylamine, followed by its reaction with 1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione. The synthesis involves the use of appropriate solvents and catalysts to achieve high yields and selectivity.

What industries use 7-(2-Chloroethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 5878-61-5)?

7-(2-Chloroethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione is used in the pharmaceutical industry for the synthesis of certain purine derivatives used in drug development. It is also employed in the chemical industry for the production of various organic compounds and may have applications in polymers and other materials.

What precautions should be taken when handling 7-(2-Chloroethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 5878-61-5)?

When handling 7-(2-Chloroethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione, it is important to use proper personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work in a well-ventilated area or fume hood to minimize exposure. Store the compound in a dry, cool place away from direct sunlight. In case of spills, follow the safety data sheet (SDS) guidelines for proper disposal.