3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione

Basic Information

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CAS Number

83-67-0

Molecular Formula

C7H8N4O2

Molecular Weight

180.17 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

Basic Physical Properties

Physical State

Powder

Melting Point

290-295 ºC

Boiling Point

312.97°C (rough estimate)

Density

1.5

Flash Point

290-295°C

Solubility

H2O: slightly soluble

Refractive Index

1.6700 (estimate)

Vapor Pressure

1.13X10-11 mm Hg at 25 °C (est)

SMILES

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Cn1cnc2n(C)c(=O)[nH]c(=O)c12

InChI

InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)

InChIKey

YAPQBXQYLJRXSA-UHFFFAOYSA-N

LogP

-1.0397

pKa

7.89(at 18℃)

Topological Polar Surface Area

72.68 Å²

Hydrogen Bond Donor/Acceptor

1 / 6

Complexity

267

Safety Information

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GHS Hazard Pictograms

H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Storage Conditions

2-8℃

Synonyms & References

English

theobromine
3,7-dihydro-3,7-dimethyl-1h-purine-6-dione
3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione
3,7-dimethyl-xanthin
6-dione,3,7-dihydro-3,7-dimethyl-1H-Purine-2
Diurobromine
Santheose
SC 15090
3,7-dimethylpurine-2,6-dione
3,7-Dimethylxanthine
Theobromine solution
THEOBROMINE(SH) PrintBack
3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
Teobromin
Theosalvose
Theostene
Thesal
Thesodate
2,6-Dihydroxy-3,7-dimethyl-purine
3,7-Dimethyl-xanthine
Theobromin
Xanthine, 3,7-dimethyl-
1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-
2,6-Dihydroxy-3,7-dimethylpurine
Theobromine (natural)
FEMA No. 3591
3,7-dimethyl-2,3
3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione
Theobromine
3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione,3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione,3,7-Dimeth...
3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

MDL Number

MFCD00022830

Customs Code

2933990090

FAQ

What is 3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 83-67-0)?

3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 83-67-0) is a purine derivative with the chemical formula C8H10N4O2. It is a white solid that is typically used in chemical synthesis. The compound exhibits moderate solubility in water and organic solvents. It is known for its structural similarity to nucleotides and is often studied for its potential biological activities.

What are the main uses of 3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 83-67-0)?

3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 83-67-0) is primarily used in pharmaceutical research as a precursor for the synthesis of various nucleoside analogs. It also finds applications in organic chemistry for the development of new compounds and in the study of nucleotide metabolism. Its utility extends to biochemical research and drug discovery processes.

Is 3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 83-67-0) safe?

3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 83-67-0) is generally considered safe when handled properly. However, it should be treated with caution as it may cause mild irritation to the skin and eyes. Safety data sheets recommend using appropriate protective equipment, such as gloves and goggles, and ensuring good ventilation during handling. It is not classified as highly toxic but should be stored and used in accordance with standard chemical safety protocols.

How should 3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 83-67-0) be stored?

3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 83-67-0) should be stored in a cool, dry, and dark place, preferably at temperatures below 25°C. It is recommended to keep it in a tightly sealed container to prevent moisture absorption and contamination. Avoid exposure to light and air to ensure stability and prolong shelf life.