116313-94-1

Name Nitecapone
CAS 116313-94-1
Molecular Formula C12H11NO6
MDL Number MFCD00866318
Molecular Weight 265.22
MOL File 116313-94-1.mol
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Chemical Properties

Melting point  171-173°C
Boiling point  495.3±45.0 °C(Predicted)
density  1.451±0.06 g/cm3(Predicted)
storage temp.  -20°C Freezer
solubility  DMSO: soluble15mg/mL, clear
form  powder
pka 5.60±0.50(Predicted)
color  white to beige
InChI 1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3
InChIKey UPMRZALMHVUCIN-UHFFFAOYSA-N
SMILES [N+](=O)([O-])c1c(c(cc(c1)C=C(C(=O)C)C(=O)C)O)O

Safety Data

Hazard Codes  T
Risk Statements 
Safety Statements 
RIDADR  UN 2811 6.1 / PGIII
WGK Germany  3
Storage Class 6.1C - Combustible acute toxic Cat.3
toxic compounds or compounds which causing chronic effects
Hazard Classifications Acute Tox. 3 Oral
Toxicity
mouse,LD50,intraperitoneal,507mg/kg (507mg/kg),Pharmacology and Toxicology Vol. 69, Pg. 64, 1991.

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