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1123-54-2

Name 1H-1,2,3-Triazolo[4,5-d]pyrimidin-7-amine
CAS 1123-54-2
EINECS(EC#) 214-375-5
Molecular Formula C4H4N6
MDL Number MFCD00005697
Molecular Weight 136.11
MOL File 1123-54-2.mol
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Chemical Properties

Melting point  >300 °C(lit.)
Boiling point  240.36°C (rough estimate)
density  1.3184 (rough estimate)
refractive index  1.8750 (estimate)
storage temp.  2-8°C
solubility  DMSO (Slightly), Methanol (Very Slightly, Heated, Sonicated)
form  Solid
pka 12.81±0.20(Predicted)
color  White to Off-White
InChI InChI=1S/C4H4N6/c5-3-2-4(7-1-6-3)9-10-8-2/h1H,(H3,5,6,7,8,9,10)
InChIKey HRYKDUPGBWLLHO-UHFFFAOYSA-N
SMILES C1=NC(N)=C2N=NNC2=N1
CAS DataBase Reference 1123-54-2(CAS DataBase Reference)
NIST Chemistry Reference 8-Azaadenine(1123-54-2)
EPA Substance Registry System 1123-54-2(EPA Substance)

Safety Data

WGK Germany  3
RTECS  XZ5680000
F  10-23
HazardClass  IRRITANT
HS Code  2933998090
Toxicity
mouse,LD50,intraperitoneal,315mg/kg (315mg/kg),Pharmaceutical Chemistry Journal Vol. 11, Pg. 224, 1977.

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