1,3-Dimethyl-3,9-dihydro-1H-purine-2,6-dione | CAS No. 58-55-9

1,3-Dimethyl-3,9-dihydro-1H-purine-2,6-dione

Basic Information

CAS Number

58-55-9

Molecular Formula

C7H8N4O2

Molecular Weight

180.17 g/mol

AD

Basic Physical Properties

Physical State

Powder

Melting Point

273°C

Boiling Point

390.1°C at 760 mmHg

Water Solubility

8.3G/L(20ºC)

Flash Point

11 °C

Solubility

0.1 M HCl: soluble

Refractive Index

1.6700 (estimate)

Vapor Pressure

5.12X10-9 mm Hg at 25 °C (est)

Cn1c(=O)n(C)c2nc[nH]c2c1=O

InChI

InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)

InChIKey

ZFXYFBGIUFBOJW-UHFFFAOYSA-N

LogP

-1.039700000000001

pKa

8.77(at 25℃)

Topological Polar Surface Area

72.68 Ų

Hydrogen Bond Donor/Acceptor

1 / 6

Complexity

267

Safety Information

View Safety Information

GHS Hazard Pictograms

H301H301

Hazard Statement

H301 Toxic if swallowed
Acute toxicity, oral

Hazard Class

Class 6.1 Class 6.1

Storage Conditions

2-8℃

Synonyms & References

English

  • Theophylline
  • 1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione
  • 1,3-dimethyl-xanthin
  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-
  • 3,7-dihydro-1,3-dimethyl-1h-purine-6-dione
  • 3h)-dione,1,3-dimethyl-purine-6(1h
  • 6-dione,3,7-dihydro-1,3-dimethyl-1H-Purine-2
  • accurbron
  • Acet-theocin
  • Theophylline Anhydrous
  • Theophylline solution
  • THEOPHYLLINE(AS) PrintBack
  • THEOPHYLLINE(P) PrintBack
  • [13C]-Theophyllin
  • [14C]-Theophyllin
  • [3H]-Theophyllin
  • 1,3-DiMethyl-2,6-dihyroxypurine
  • 1,3-dimethylxanthine
  • 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
  • accurb
  • asmax
  • austyn
  • duraphy
  • Elixex
  • Nuelin
  • Slo-PhyllinTM
  • Theo-24
  • unidur
  • Unifyl
  • X 115
  • 2,6-Dihydroxy-1,3-dimethylpurine

MDL Number

MFCD00079619

Customs Code

2939590000

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