7-METHYLXANTHINE

Basic Information

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CAS Number

552-62-5

Molecular Formula

C6H6N4O2

Molecular Weight

166.14 g/mol

Basic Physical Properties

Melting Point

≥300 °C

Water Solubility

Soluble in dimethyl sulfoxide. Insoluble in water.

SMILES

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O=c1[nH]c(=O)c2c([nH]1)ncn2C

InChI

InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)

InChIKey

PFWLFWPASULGAN-UHFFFAOYSA-N

LogP

-1.0501000000000003

Topological Polar Surface Area

83.53999999999999 Å²

Hydrogen Bond Donor/Acceptor

2 / 6

Complexity

242

Synonyms & References

English

7-Methyl-1H-purine-2,6(3H,7H)-dione
7-Methylxanthine
7-methyl-3H-purine-2,6-dione
7-Methylxantine
7-Methylxanthine-[13C4,15N3]
3,7-Dihydro-7-methyl-1H-purine-2,6-dione

MDL Number

MFCD00037979

Customs Code

2933990090

FAQ

What are the physical and chemical properties of 7-METHYLXANTHINE (CAS: 552-62-5)?

7-METHYLXANTHINE (CAS: 552-62-5) is a white crystalline powder with a molecular weight of approximately 194.21 g/mol. It has a solubility of about 200 mg/mL in water and is slightly soluble in ethanol. Chemically, it is relatively stable, but it can undergo hydrolysis in basic conditions.

How is 7-METHYLXANTHINE (CAS: 552-62-5) typically synthesized?

7-METHYLXANTHINE is commonly synthesized via amination of 7-chlorotheophylline. This process involves the reaction of 7-chlorotheophylline with ammonia in the presence of a suitable catalyst, such as sodium hydroxide, followed by purification through recrystallization.

What industries use 7-METHYLXANTHINE (CAS: 552-62-5)?

7-METHYLXANTHINE (CAS: 552-62-5) is primarily used in the pharmaceutical industry as an intermediate in the synthesis of caffeine and other xanthine derivatives. It is also used in the food and beverage industry as a flavor enhancer and in cosmetics for its potential skin benefits.

What precautions should be taken when handling 7-METHYLXANTHINE (CAS: 552-62-5)?

When handling 7-METHYLXANTHINE, protective gloves, goggles, and lab coats are recommended. Work should be performed in a well-ventilated area or in a fume hood to minimize inhalation. Spills should be cleaned up immediately with care, and proper disposal procedures should be followed. Always consult the Safety Data Sheet (SDS) for detailed safety information.