1-Methyl Xanthine

Basic Information

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CAS Number

6136-37-4

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

Melting Point

≥300 °C

Density

1.539

Refractive Index

1.626

SMILES

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Cn1c(=O)[nH]c2nc[nH]c2c1=O

InChI

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

InChIKey

MVOYJPOZRLFTCP-UHFFFAOYSA-N

LogP

-1.0501000000000007

Topological Polar Surface Area

83.53999999999999 Å²

Hydrogen Bond Donor/Acceptor

2 / 6

Complexity

242

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

1-Methyl-1H-purine-2,6(3H,7H)-dione
1-Methylxanthine
1H-Purine-2,6-dione,3,9-dihydro-1-methyl-
1-methyl-3,7-dihydropurine-2,6-dione
2,6-DIHYDROXY-1-METHYLPURINE
1-Methylxanthine-[13C4,15N3]
3,7-Dihydro-1-methyl-1H-purine-2,6-dione
1-Methyl-3,7-dihydro-purine-2,6-dione
Methylxanthine
Xanthine, 1-methyl-
1-methyl-7H-xanthine
1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-
7EE8WCA32U
2,6 Dihydroxy-1-methylpurine
MVOYJPOZRLFTCP-UHFFFAOYSA-N
1-methyl-3,9-dihydropurine-2,6-dione
1-Methyl

MDL Number

MFCD00005561

Customs Code

2933990090

FAQ

What is 1-Methyl Xanthine (CAS: 6136-37-4)?

1-Methyl Xanthine is a chemical compound with the CAS number 6136-37-4. It is a derivative of xanthine, with a methyl group attached to the nitrogen atom. 1-Methyl Xanthine is colorless or white crystalline powder with a bitter taste. It is soluble in water and has a molecular formula of C7H7N3O.

What are the main uses of 1-Methyl Xanthine (CAS: 6136-37-4)?

1-Methyl Xanthine is primarily used in the pharmaceutical industry as a precursor for the synthesis of other xanthine derivatives. It is also used in research for studying xanthine metabolism and as a reagent in organic chemistry.

Is 1-Methyl Xanthine (CAS: 6136-37-4) safe?

1-Methyl Xanthine is generally safe when used under proper conditions. However, it can be toxic if ingested in large quantities. It is important to follow safety guidelines, wear appropriate protective equipment, and handle it in a well-ventilated area to avoid inhalation or skin contact.

How should 1-Methyl Xanthine (CAS: 6136-37-4) be stored?

1-Methyl Xanthine should be stored in a tightly sealed container in a cool, dry place away from direct sunlight and heat. It should be kept at a temperature below 30°C (86°F) to maintain stability and prevent degradation. Handling should be done with care to avoid spillage and contamination.