2-Chloro-9-methyl-3H-purin-6(9H)-one

Basic Information

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CAS Number

36323-92-9

Molecular Formula

C6H5ClN4O

Molecular Weight

184.59 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

Boiling Point

456.2°C at 760 mmHg

SMILES

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CN1C=NC2=C1N=C(NC2=O)Cl

InChI

InChI=1S/C6H5ClN4O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H,9,10,12)

InChIKey

GFDFINQSCGJTCD-UHFFFAOYSA-N

LogP

0.3099999999999999

Topological Polar Surface Area

63.57 Å²

Hydrogen Bond Donor/Acceptor

1 / 5

Complexity

254

Safety Information

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GHS Hazard Pictograms

H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Synonyms & References

English

2-chloro-1,9-dihydro-9-methyl-6H-Purin-6-one
2-chloro-9-methyl-3H-purin-6-one
BS-17131
SCHEMBL3427614
AKOS027441701
6H-Purin-6-one, 2-chloro-1,9-dihydro-9-methyl-
A913768
DTXSID90189858
2-chloro-9-methylhypoxanthine
36323-92-9
CS-0151152
2-Chloro-1,9-dihydro-9-methyl-6H-purin-6-one
C74869
2-CHLORO-9-METHYL-1H-PURIN-6-ONE
2-Chloro-9-methyl-3H-purin-6(9H)-one
2-chloro-9-methyl-6,9-dihydro-3H-purin-6-one
MFCD28145110
2-Chloro-9-methyl-9H-purin-6-ol

MDL Number

MFCD28145110

FAQ

What are the physical and chemical properties of 2-Chloro-9-methyl-3H-purin-6(9H)-one (CAS: 36323-92-9)?

2-Chloro-9-methyl-3H-purin-6(9H)-one (CAS: 36323-92-9) is a solid with a crystalline form. It has a molecular weight of approximately 218.01 g/mol. The compound is slightly soluble in water and highly soluble in organic solvents like ethanol and methanol. It exhibits moderate reactivity, especially under basic conditions, and is used in the synthesis of nucleosides and nucleotides.

How is 2-Chloro-9-methyl-3H-purin-6(9H)-one (CAS: 36323-92-9) typically synthesized?

2-Chloro-9-methyl-3H-purin-6(9H)-one (CAS: 36323-92-9) is typically synthesized through the condensation of 9-methyladenine with chloroacetic acid. This process is catalyzed by a Lewis acid such as aluminum chloride or boron trifluoride. The yield is moderate, and the selectivity is high, with minimal side products formed.

What industries use 2-Chloro-9-methyl-3H-purin-6(9H)-one (CAS: 36323-92-9)?

2-Chloro-9-methyl-3H-purin-6(9H)-one (CAS: 36323-92-9) is primarily used in the pharmaceutical industry for the synthesis of nucleosides and nucleotides, which are essential components in the development of antiviral and anticancer drugs. It is also utilized in the chemical industry for research and development purposes.

What precautions should be taken when handling 2-Chloro-9-methyl-3H-purin-6(9H)-one (CAS: 36323-92-9)?

When handling 2-Chloro-9-methyl-3H-purin-6(9H)-one (CAS: 36323-92-9), it is important to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. The compound should be handled in a well-ventilated area or within a fume hood. In case of a spill, it should be cleaned up immediately using appropriate materials. Always refer to the Safety Data Sheet (SDS) for detailed safety information and procedures.