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Substance Name: 3-Methylxanthine
RN: 1076-22-8
UNII: WS6X982OEC
InChIKey: GMSNIKWWOQHZGF-UHFFFAOYSA-N

Note

  • Theophylline metabolite.

Molecular Formula

  • C6-H6-N4-O2

Molecular Weight

  • 166.1394
 
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Names and Synonyms

Name of Substance

  • 3-Methylxanthine

Synonyms

  • 1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-
  • 3 MX
  • 3-Methylxanthine
  • CCRIS 5817
  • EINECS 214-058-1
  • NSC 515466
  • UNII-WS6X982OEC

Systematic Names

  • 1H-Purine-2,6-dione, 3,7-dihydro-3-methyl- (9CI)
  • 3,7-Dihydro-3-methyl-1H-purine-2,6-dione
  • 3-Methylxanthine
  • Xanthine, 3-methyl-

Registry Numbers

CAS Registry Number

  • 1076-22-8

FDA UNII

  • WS6X982OEC

System Generated Number

  • 0001076228

Structure Descriptors

InChI

1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)

InChIKey

GMSNIKWWOQHZGF-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)[nH]c1=O)nc[nH]2

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo intravenous 300mg/kg (300mg/kg)   Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 43, Pg. 305, 1900.
frog LDLo unreported 20mg/kg (20mg/kg) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE
Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 43, Pg. 305, 1900.
mouse LD50 intraperitoneal 894mg/kg (894mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 25, Pg. 653, 1990.
rabbit LDLo intravenous 500mg/kg (500mg/kg)   Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 43, Pg. 305, 1900.
rat LD oral > 500mg/kg (500mg/kg)   National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 23, 1953.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point > 300 deg C   EXP
pKa Dissociation Constant 8.1 (none) 25 EXP
log P (octanol-water) -0.5 (none)   EXP
Water Solubility 8390 mg/L 25 EST
Vapor Pressure 1.25E-10 mm Hg 25 EST
Henry's Law Constant 7.64E-13 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.87E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.