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

Basic Information

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CAS Number

1076-22-8

Molecular Formula

C6H6N4O2

Molecular Weight

166.14 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

>300 °C

Boiling Point

294.33°C (rough estimate)

Water Solubility

Insoluble in water.

Flash Point

148.8°C

Refractive Index

1.6700 (estimate)

SMILES

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Cn1c(=O)[nH]c(=O)c2[nH]cnc12

InChI

InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)

InChIKey

GMSNIKWWOQHZGF-UHFFFAOYSA-N

LogP

-1.0501000000000005

Topological Polar Surface Area

83.54 Å²

Hydrogen Bond Donor/Acceptor

2 / 6

Complexity

242

Safety Information

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GHS Hazard Pictograms

H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Synonyms & References

English

3-methylxanthine
AKOS NCG-0058
2,6-DIHYDROXY-3-METHYLPURINE
3,7-dihydro-3-methyl-1H-purine-2,6-dione
3-METHYLXANTHINE XANTHINE DERIVATIVE
3-METHYLXANTHINE CRYSTALLINE
3-methyl-7H-purine-2,6-dione
3-methyl-1H-purine-2,6(3H,7H)-dione
1H-PURINE-2,6-DIONE,3,9-DIHYDRO-3-METHYL-
3,7-dihydro-3-methyl-1h-purine-6-dione
3-METHYL-2,3,6,9-TETRAHYDRO-1H-PURINE-2,6-DIONE
3-Methylxanthine-[13C4,15N3]
3-Methyl-3,7-dihydro-1H-purine-2,6-dione
Linaint-E
3-Methylxantine
3-Methy-xanthine
3-methyl-xanthin
3-methyl-7H-xanthine
3-methyl-9H-xanthine
Theophylline Impurity B
3-METHYLXANTHINE 98+%
Xanthine, 3-methyl-
3 MX
3-METHYL XANTHINE
1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-
3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
WS6X982OEC
GMSNIKWWOQHZGF-UHFFFAOYSA-N
3-Methyl-3,9-dihydro-purine-2,6-dione
3,7-Dihydro-3-methyl-1H-purine-2,6-dione
3-Methylxanthine

MDL Number

MFCD00005580

Customs Code

2942000000

FAQ

What is 3-Methyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 1076-22-8)?

3-Methyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 1076-22-8) is a purine derivative with the chemical formula C5H5N3O2. It features a six-membered pyrimidine ring fused to a five-membered imidazole ring, with a methyl group at the 3-position and two ketone groups at positions 2 and 6. This compound is known for its stability and is commonly used in chemical research and pharmaceutical applications.

What are the main uses of 3-Methyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 1076-22-8)?

3-Methyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 1076-22-8) is primarily used in pharmaceutical research as a nucleoside analog precursor. It also finds applications in the synthesis of various bioactive compounds and medicinal agents. Additionally, it is utilized in chemical studies to investigate purine-based mechanisms and drug development processes.

Is 3-Methyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 1076-22-8) safe?

3-Methyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 1076-22-8) is generally considered safe when handled properly. However, it may exhibit mild irritancy to skin and eyes. Safety guidelines recommend using protective gloves, goggles, and ventilation. Always follow OSHA and REACH standards for safe handling and disposal to minimize risks.

How should 3-Methyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 1076-22-8) be stored?

3-Methyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 1076-22-8) should be stored in a cool, dry place, away from light and moisture. It is stable at room temperature but may degrade under extreme conditions. Keep in airtight containers and ensure proper labeling to maintain its integrity and safety.