1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione | CAS No. 58-08-2

1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione

Basic Information

CAS Number

58-08-2

Molecular Formula

C8H10N4O2

Molecular Weight

194.19 g/mol

AD

Basic Physical Properties

Physical State

Powder

Melting Point

234-239 ºC

Boiling Point

178°C

Water Solubility

20 g/L (20 ºC)

Flash Point

178°C

Refractive Index

1.6590 (estimate)

Cn1cnc2n(C)c(=O)n(C)c(=O)c12

InChI

InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

InChIKey

RYYVLZVUVIJVGH-UHFFFAOYSA-N

LogP

-1.0293

Topological Polar Surface Area

61.82 Ų

Hydrogen Bond Donor/Acceptor

0 / 6

Complexity

293

Safety Information

View Safety Information

Hazard Class

Class 6.1 Class 6.1

Stability

Stable. Incompatible with strong acids, strong bases, strong oxidizing agents, iodine, silver salts, tannins. Weakly light sensitive in solution.

Toxicity

LD50 orally in mice, hamsters, rats, rabbits (mg/kg): 127, 230, 355, 246 (males); 137, 249, 247, 224 (females) (Palm)

Synonyms & References

English

  • 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
  • Caffeine Anhydrous
  • 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione~1,3,7-Trimethylxanthine
  • melting point standard caffeine
  • Natural Caffeinum
  • Green tea extract Caffeine
  • Caffeine
  • CAFFEINE ANHYDROUS, EXTRA PURE, PH EUR, USP, BP
  • Caffeine solution
  • CAFFEINE(AS) PrintBack
  • CAFFEINE(P) (Compendial Traceable) PrintBack
  • Mettler-Toledo Calibration substance ME 18872, Caffeine
  • 1,3,7-trimethylxanthine
  • CAFFEIN
  • COFFEIN
  • Coffeine
  • Kofein
  • Methyltheobromine
  • Miudol
  • Nodaca
  • No-Doz
  • Stim
  • THEIN
  • Theine
  • tirend
  • trimethylxanthine
  • [ "" ]
  • 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
  • 1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione

MDL Number

MFCD00005758

Customs Code

2939300010

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