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Substance Name: 1H-Purine
RN: 120-73-0
UNII: W60KTZ3IZY
InChIKey: KDCGOANMDULRCW-UHFFFAOYSA-N

Classification Codes

  • Mutation Data
  • Tumor Data

Molecular Formula

  • C5-H4-N4

Molecular Weight

  • 120.1146
 
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Names and Synonyms

Name of Substance

  • 1H-Purine
  • Purine

Synonyms

  • 1H-Purine
  • 3,5,7-Triazaindole
  • 3H-Imidazo(4,5-d)pyrimidine
  • 6H-Imidazo(4,5-d)pyrimidine
  • 7H-Purine
  • 9H-Purine
  • 9H-Purine (VAN)
  • AI3-50208
  • beta-Purine
  • EINECS 204-421-2
  • Imidazo(4,5-d)pyrimidine
  • Isopurine
  • NSC 753
  • Purine
  • UNII-W60KTZ3IZY
  • X 128

Systematic Names

  • 1H-Purine
  • 1H-Purine (9CI)
  • Purine

Registry Numbers

CAS Registry Number

  • 120-73-0

FDA UNII

  • W60KTZ3IZY

Other Registry Numbers

  • 111055-93-7
  • 273-25-6
  • 273-26-7
  • 51953-03-8
  • 915749-01-8

System Generated Number

  • 0000120730

Structure Descriptors

InChI

InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)

InChIKey

KDCGOANMDULRCW-UHFFFAOYSA-N

Smiles

c1ncc2[nH]cnc2n1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD10 unreported 400mg/kg (400mg/kg) BLOOD: CHANGES IN BONE MARROW NOT INCLUDED ABOVE Progress in Medical Chemistry. Vol. 7, Pg. 69, 1970.
rat LD50 intraperitoneal 800mg/kg (800mg/kg)   Advances in Teratology. Vol. 3, Pg. 181, 1968.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 216.5 deg C   EXP
pKa Dissociation Constant 2.52 (none) 25 EXP
log P (octanol-water) -0.37 (none)   EXP
Water Solubility 5.00E+05 mg/L 20 EXP
Vapor Pressure 1.99E-05 mm Hg 25 EST
Henry's Law Constant 1.99E-10 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.60E-11 cm3/molecule-sec 25 EST

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