3-Isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione

Basic Information

View in Editor

CAS Number

28822-58-4

Molecular Formula

C10H14N4O2

Molecular Weight

222.25 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

200-201 °C

Boiling Point

363.42°C (rough estimate)

Flash Point

223.3oC

Solubility

DMSO: 1 M with gentle warming

Refractive Index

1.6500 (estimate)

SMILES

View in Editor

CC(C)CN1C2=C(C(=O)N(C1=O)C)NC=N2

InChI

InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)

InChIKey

APIXJSLKIYYUKG-UHFFFAOYSA-N

LogP

0.07929999999999976

Topological Polar Surface Area

72.68 Å²

Hydrogen Bond Donor/Acceptor

1 / 6

Complexity

318

Safety Information

View Safety Information

GHS Hazard Pictograms

H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Synonyms & References

English

NCGC00015559-21
BI164529
HMS1792I15
KBio2_005134
1-METHYL-3-ISOBUTYLXANTHINE
NSC165960
BDBM50027176
Q223093
Methyl-isobutylxanthine
SPBio_001690
NCGC00261327-01
Spectrum5_001856
HY-12318G
WLN: T56 BM DN FNVNVJ F1Y1&1 H1
3qi4
CHEBI:34795
2-Acetoxy-Benzoic Acid
LP00642
Xanthine, 1-methyl-3-(2-methylpropyl)
PDSP2_000322
2hd1
NCGC00094009-06
CHEMBL275084
Tox21_500642
1-methyl-3-isobutyl-xanthine
IBMX
SPBio_001810
KBioSS_000493
SPECTRUM2300204
1zkl
CS-3361

MDL Number

MFCD00005584

Customs Code

2942000000

FAQ

What are the physical and chemical properties of 3-Isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 28822-58-4)?

3-Isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 28822-58-4) is a crystalline solid with a molecular weight of approximately 258.32 g/mol. It has limited solubility in water but is more soluble in organic solvents like methanol and ethanol. The compound is not highly reactive under normal conditions but can undergo hydrolysis in basic media. Its chemical stability makes it suitable for various applications in research and industry.

How is 3-Isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 28822-58-4) typically synthesized?

3-Isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 28822-58-4) can be synthesized via the condensation of isobutyl-1-methyl-3,7-dihydropurine-2,6-dione with an appropriate reagent. Common methods involve the use of acyl chlorides or anhydrides. The reaction typically requires a mild base and is conducted under nitrogen to prevent decomposition. The yield can be around 80% with good selectivity.

What industries use 3-Isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 28822-58-4)?

3-Isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 28822-58-4) is primarily used in the pharmaceutical industry for the development of new drugs. It is also of interest in polymer research for its potential to enhance material properties. Additionally, it may be used in sensor technology and as a precursor in the synthesis of semiconductors due to its unique electronic properties.

What precautions should be taken when handling 3-Isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 28822-58-4)?

When handling 3-Isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 28822-58-4), it is important to use personal protective equipment (PPE) such as gloves and safety goggles. It should be stored in a cool, dry place away from direct sunlight and other potential sources of heat. In case of a spill, it should be cleaned up immediately using appropriate absorbent materials. Always refer to the Material Safety Data Sheet (MSDS) for specific safety guidelines and emergency procedures.