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clanobutin Structure

clanobutin

Chemical Properties

Melting point 115-116°
Boiling point 562.4±50.0 °C(Predicted)
Density  1.1976 (rough estimate)
refractive index  1.6800 (estimate)
storage temp.  -20°C Freezer
solubility  Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
form  Solid
pka 5.04(at 25℃)
color  White to Off-White
Water Solubility  44.17mg/L(37 ºC)
InChI InChI=1S/C18H18ClNO4/c1-24-16-10-8-15(9-11-16)20(12-2-3-17(21)22)18(23)13-4-6-14(19)7-5-13/h4-11H,2-3,12H2,1H3,(H,21,22)
InChIKey VUPBWNXFSDRWJE-UHFFFAOYSA-N
SMILES C(O)(=O)CCCN(C(=O)C1=CC=C(Cl)C=C1)C1=CC=C(OC)C=C1

Safety Information

Toxicity LD50 in rats (mg/kg): >2000 orally; 570 i.v. (Klemm)

Usage And Synthesis

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