Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: 7-Methylxanthine
RN: 552-62-5
UNII: E9M81NJM6G
InChIKey: PFWLFWPASULGAN-UHFFFAOYSA-N

Molecular Formula

  • C6-H6-N4-O2

Molecular Weight

  • 166.1394
 
* denotes mobile formatted website

Links to Resources


Search for this InChIKey on the Web

Names and Synonyms

Name of Substance

  • 7-Methylxanthine

Synonyms

  • 1H-Purine-2,6-dione, 3,7-dihydro-7-methyl-
  • 7-Methylxanthin
  • 7-Methylxanthine
  • CCRIS 5818
  • EINECS 209-019-0
  • Heteroxanthin
  • NSC 7861
  • UNII-E9M81NJM6G
  • Xanthine, 7-methyl-

Systematic Names

  • 1H-Purine-2,6-dione, 3,7-dihydro-7-methyl- (9CI)
  • 3,7-Dihydro-7-methyl-1H-purine-2,6-dione
  • 7-Methylxanthine
  • Heteroxanthine (8CI)
  • Xanthine, 7-methyl-

Registry Numbers

CAS Registry Number

  • 552-62-5

FDA UNII

  • E9M81NJM6G

System Generated Number

  • 0000552625

Structure Descriptors

InChI

1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)

InChIKey

PFWLFWPASULGAN-UHFFFAOYSA-N

Smiles

Cn1cnc2[nH]c(=O)[nH]c(=O)c12

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
frog LDLo unreported 10mg/kg (10mg/kg) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)
Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 43, Pg. 305, 1900.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point > 300 deg C   EXP
pKa Dissociation Constant 8.33 (none)   EXP
log P (octanol-water) -0.89 (none)   EXP
Water Solubility 1.81E+04 mg/L 25 EST
Vapor Pressure 1.88E-09 mm Hg 25 EST
Henry's Law Constant 7.95E-13 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 5.49E-11 cm3/molecule-sec 25 EST

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