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Substance Name: 1-Methylxanthine
RN: 6136-37-4
UNII: 7EE8WCA32U
InChIKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N

Note

  • Urinary metabolite of caffeine.

Molecular Formula

  • C6-H6-N4-O2

Molecular Weight

  • 166.1394
 
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Names and Synonyms

Name of Substance

  • 1-Methylxanthine

Synonyms

  • 1-Methylxanthine
  • 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-
  • CCRIS 5816
  • EINECS 228-108-5
  • UNII-7EE8WCA32U

Systematic Names

  • 1-Methylxanthine
  • 3,7-Dihydro-1-methyl-1H-purine-2,6-dione
  • Xanthine, 1-methyl-

Registry Numbers

CAS Registry Number

  • 6136-37-4

FDA UNII

  • 7EE8WCA32U

System Generated Number

  • 0006136374

Structure Descriptors

InChI

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

InChIKey

MVOYJPOZRLFTCP-UHFFFAOYSA-N

Smiles

n1(c([nH]c2c(c1=O)[nH]cn2)=O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 510mg/kg (510mg/kg)   Toxicology and Applied Pharmacology. Vol. 24, Pg. 393, 1973.

Physical Properties

Physical Property Value Units Temp (deg C) Source
pKa Dissociation Constant 7.7 (none) 25 EXP
log P (octanol-water) -0.27 (none)   EXP
Water Solubility 5340 mg/L 25 EST
Vapor Pressure 1.17E-09 mm Hg 25 EST
Henry's Law Constant 8.19E-14 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 5.53E-11 cm3/molecule-sec 25 EST

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