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Brc1cnc(nc1)C
Pyrimidine, 5-bromo-2-methyl-
CCCP1(=O)OP(=O)(CCC)OP(=O)(O1)CCC
1,3,5,2,4,6-Trioxatriphosphorinane, 2,4,6-tripropyl-, 2,4,6-trioxide
CC1(C)OB(OC1(C)C)B1OC(C(O1)(C)C)(C)C
2,2'-Bi-1,3,2-dioxaborolane, 4,4,4',4',5,5,5',5'-octamethyl-
O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.[Pd].[Pd]
Tris(dibenzylideneacetone)dipalladium
C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.Cc1cc(C)c(c(c1)C)N1CCN(C1=[Ru](=Cc1ccccc1)(Cl)Cl)c1c(C)cc(cc1C)C
Ruthenium,[1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene]dichloro(phenylmethylene)(tricyclohexylphosphine)-, (SP-5-41)-

1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-

O=c1[nH]c(=O)c2c(n1C)nc[nH]2 Request for Quotation
Chemical Name: 1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-
CAS Number: 1076-22-8
Product Number: AG0033RO(AGN-PC-09TCWJ)
Synonyms:
MDL No:
Molecular Formula: C6H6N4O2
Molecular Weight: 166.1374

Identification/Properties

Properties
MP:
>300 °C
BP:
294.33°C (rough estimate)
Storage:
Inert atmosphere;2-8℃;
Form:
Solid
Refractive Index:
1.6700 (estimate)
Computed Properties
Molecular Weight:
166.14g/mol
XLogP3:
-0.7
Hydrogen Bond Donor Count:
2
Hydrogen Bond Acceptor Count:
3
Rotatable Bond Count:
0
Exact Mass:
166.049g/mol
Monoisotopic Mass:
166.049g/mol
Topological Polar Surface Area:
78.1A^2
Heavy Atom Count:
12
Formal Charge:
0
Complexity:
242
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
1
Compound Is Canonicalized:
Yes

Safety Information

NMR Spectrum

Other Analytical Data

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Chemical Structure


3-Methyl-1H-purine-2,6(3H,7H)-dione, also known as caffeine, serves a crucial role in chemical synthesis as a versatile building block. This compound is widely utilized in the pharmaceutical industry for the synthesis of various drugs due to its structural properties and reactivity. In organic chemistry, 3-Methyl-1H-purine-2,6(3H,7H)-dione is often used as a starting material for the preparation of more complex molecules. Its ability to undergo various reactions, such as acylation, alkylation, and oxidation, makes it a valuable component in the synthesis of pharmaceuticals, agrochemicals, and other specialty chemicals. Furthermore, the functional groups present in 3-Methyl-1H-purine-2,6(3H,7H)-dione can be modified to introduce specific chemical functionalities, allowing for the creation of tailored compounds for desired applications. Additionally, its widespread availability and cost-effectiveness make it an attractive option for chemical synthesis in both academic research and industrial settings.