Cas no 832-66-6 (1,3,7,8-Tetramethylzanthine)

1,3,7,8-Tetramethylzanthine structure
1,3,7,8-Tetramethylzanthine structure
Product Name:1,3,7,8-Tetramethylzanthine
CAS No:832-66-6
MF:C9H12N4O2
MW:208.21718120575
MDL:MFCD01741437
CID:40040
PubChem ID:64115
Update Time:2024-10-27

1,3,7,8-Tetramethylzanthine Chemical and Physical Properties

Names and Identifiers

    • 1,3,7,8-Tetramethylxanthine
    • 1,3,7,8-Tetramethylpurine-2,6-dione
    • 1-Methylcaffeine
    • METHYLCAFFEINE, 8-(P)
    • 8-Methylcaffeine
    • Methylcaffeine
    • 1-Methyl-caffeine
    • Xanthine, 1,3,7,8-tetramethyl-
    • 3,7-Dihydro-1,3,7,8-tetramethyl-1H-purine-2,6-dione
    • tetramethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
    • 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7,8-tetramethyl-
    • 8-Methylcoffein
    • LFHHOHMIVKIHMG-UHFFFAOYSA-N
    • BCP1708
    • 3,7-Dihydro-1,3,7,8-tetramethyl-1H-purine-2,6-dione (ACI)
    • Xanthine, 1,3,7,8-tetramethyl- (6CI, 7CI, 8CI)
    • FT-0647668
    • DTXSID70232215
    • PMID28870136-Compound-36
    • BRN 0220502
    • BCP17086
    • NS00114126
    • AMY14360
    • SCHEMBL2704481
    • CHEMBL87121
    • AKOS015913637
    • BDBM50045336
    • DS-0911
    • 1,3,7,8-Tetramethyl-3,7-dihydro-purine-2,6-dione
    • CS-0152766
    • 832-66-6
    • CHEBI:190027
    • 5-26-14-00172 (Beilstein Handbook Reference)
    • MFCD01741437
    • 1,3,7,8-Tetramethyl-3,7-dihydro-1H-purine-2,6-dione #
    • DB-082514
    • tetramethylpurine-2,6-dione
    • 1,3,7,8-Tetramethylzanthine
    • MDL： MFCD01741437
    • Inchi： 1S/C9H12N4O2/c1-5-10-7-6(11(5)2)8(14)13(4)9(15)12(7)3/h1-4H3
    • InChI Key： LFHHOHMIVKIHMG-UHFFFAOYSA-N
    • SMILES： O=C1N(C)C(=O)N(C)C2N=C(C)N(C1=2)C
    • BRN： 0220502

Computed Properties

  • Exact Mass: 208.09600
  • Monoisotopic Mass: 208.096026
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 0
  • Complexity: 319
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 0.3
  • Topological Polar Surface Area: 58.4

Experimental Properties

  • Density: 1.2480 (rough estimate)
  • Boiling Point: 347.41°C (rough estimate)
  • Flash Point: 202.2 °C
  • Refractive Index: 1.6590 (estimate)
  • PSA: 61.82000
  • LogP: -0.72090

1,3,7,8-Tetramethylzanthine Security Information

  • Signal Word：Warning
  • Hazard Statement： H302
  • Warning Statement： P280-P305+P351+P338
  • Storage Condition：Sealed in dry,Room Temperature(BD53711)

1,3,7,8-Tetramethylzanthine Pricemore >>

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1,3,7,8-Tetramethylzanthine Production Method

Production Method 1

Reaction Conditions
1.1 Solvents: Diethyl ether ,  Methanol
Reference
1,3,7,8-Tetramethylxanthine
Bader, H.; et al, Journal of the Chemical Society, 1953, 1641,

Production Method 2

Reaction Conditions
Reference
Syntheses in the purine series. IV. Reactions of methyl compounds of 4,5-diaminouracil with acids
Bredereck, Hellmut; et al, Chemische Berichte, 1953, 86, 845-50

Production Method 3

Reaction Conditions
1.1 Solvents: Water ;  0 °C; 1 h, rt; rt → 0 °C; 3 h, 0 °C
2.1 Solvents: Ethyl acetate ;  10 min, reflux
2.2 Reagents: Lauroyl peroxide ;  6 h, reflux
Reference
Inexpensive Radical Methylation and Related Alkylations of Heteroarenes
Huang, Qi; et al, Organic Letters, 2018, 20(5), 1413-1416

Production Method 4

Reaction Conditions
1.1 Reagents: tert-Butyl hydroperoxide Solvents: (Trifluoromethyl)benzene ,  Water ;  5 min, 0 °C; 0 °C → rt; 24 h, rt; 5 min, 0 °C; 0 °C → rt
1.2 Reagents: Sodium bicarbonate Solvents: Water ;  rt
2.1 Reagents: Samarium iodide (SmI2) Solvents: Tetrahydrofuran ,  Water ;  30 min, rt
2.2 Reagents: Sodium bicarbonate Solvents: Water ;  rt
Reference
C-H Methylation of Heteroarenes Inspired by Radical SAM Methyl Transferase
Gui, Jinghan; et al, Journal of the American Chemical Society, 2014, 136(13), 4853-4856

Production Method 5

Reaction Conditions
1.1 Solvents: Water
2.1 -
Reference
Syntheses in the purine series. IV. Reactions of methyl compounds of 4,5-diaminouracil with acids
Bredereck, Hellmut; et al, Chemische Berichte, 1953, 86, 845-50

Production Method 6

Reaction Conditions
1.1 Reagents: Samarium iodide (SmI2) Solvents: Tetrahydrofuran ,  Water ;  30 min, rt
1.2 Reagents: Sodium bicarbonate Solvents: Water ;  rt
Reference
C-H Methylation of Heteroarenes Inspired by Radical SAM Methyl Transferase
Gui, Jinghan; et al, Journal of the American Chemical Society, 2014, 136(13), 4853-4856

Production Method 7

Reaction Conditions
1.1 Solvents: Ethyl acetate ;  10 min, reflux
1.2 Reagents: Lauroyl peroxide ;  6 h, reflux
Reference
Inexpensive Radical Methylation and Related Alkylations of Heteroarenes
Huang, Qi; et al, Organic Letters, 2018, 20(5), 1413-1416

Production Method 8

Reaction Conditions
1.1 Catalysts: Iridium(1+), [4,4′-bis(1,1-dimethylethyl)-2,2′-bipyridine-κN1,κN1′]bis[2-(2-pyri… Solvents: Acetonitrile ,  Trifluoroacetic acid
Reference
Late-stage functionalization of biologically active heterocycles through photoredox catalysis
Di Rocco, Daniel A.; et al, Angewandte Chemie, 2014, 53(19), 4802-4806

Production Method 9

Reaction Conditions
1.1 Catalysts: Acetic acid
Reference
Free radical carboxymethylation of uracils with benzoyl peroxide in acetic acid
Itahara, Toshio; et al, Journal of the Chemical Society, 1990, (4), 1225-6

Production Method 10

Reaction Conditions
1.1 Reagents: Ammonium hydroxide ,  Hydrogen peroxide
2.1 Solvents: Diethyl ether ,  Methanol
Reference
1,3,7,8-Tetramethylxanthine
Bader, H.; et al, Journal of the Chemical Society, 1953, 1641,

Production Method 11

Reaction Conditions
1.1 Reagents: Chlorotrimethylsilane ,  1,2-Dibromoethane ,  Zinc Solvents: Tetrahydrofuran ;  40 °C; 30 min, 40 °C
1.2 Solvents: Tetrahydrofuran ;  30 min, 40 °C; 40 °C → rt
1.3 Reagents: Sulfur dioxide ;  45 min, rt; 2 h, rt
2.1 Reagents: tert-Butyl hydroperoxide Solvents: (Trifluoromethyl)benzene ,  Water ;  5 min, 0 °C; 0 °C → rt; 24 h, rt; 5 min, 0 °C; 0 °C → rt
2.2 Reagents: Sodium bicarbonate Solvents: Water ;  rt
3.1 Reagents: Samarium iodide (SmI2) Solvents: Tetrahydrofuran ,  Water ;  30 min, rt
3.2 Reagents: Sodium bicarbonate Solvents: Water ;  rt
Reference
C-H Methylation of Heteroarenes Inspired by Radical SAM Methyl Transferase
Gui, Jinghan; et al, Journal of the American Chemical Society, 2014, 136(13), 4853-4856

1,3,7,8-Tetramethylzanthine Raw materials

1,3,7,8-Tetramethylzanthine Preparation Products

1,3,7,8-Tetramethylzanthine Suppliers

Amadis Chemical Company Limited
Gold Member
Audited Supplier Audited Supplier
(CAS:832-66-6)1,3,7,8-Tetramethylzanthine
Order Number:A840547
Stock Status:in Stock
Quantity:25g
Purity:99%
Pricing Information Last Updated:Friday, 30 August 2024 06:50
Price ($):2080.0

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Amadis Chemical Company Limited
(CAS:832-66-6)1,3,7,8-Tetramethylzanthine
A840547
Purity:99%
Quantity:25g
Price ($):2080.0
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