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16320-04-0

Name Gestrinone
CAS 16320-04-0
EINECS(EC#) 685-143-2
Molecular Formula C21H24O2
MDL Number MFCD00865561
Molecular Weight 308.41
MOL File 16320-04-0.mol

Chemical Properties

Melting point  150-152°C
alpha  D20 +84.6° (c = 0.41 in methanol)
Boiling point  388.8°C (rough estimate)
density  1.1040 (rough estimate)
refractive index  1.4900 (estimate)
storage temp.  -20°C Freezer
solubility  DMF:20.0(Max Conc. mg/mL);64.85(Max Conc. mM)
DMSO:35.0(Max Conc. mg/mL);113.48(Max Conc. mM)
Ethanol:20.0(Max Conc. mg/mL);64.85(Max Conc. mM)
Ethanol:PBS (pH 7.2) (1:5):0.25(Max Conc. mg/mL);81.06(Max Conc. mM)
Water:1.0(Max Conc. mg/mL);3.24(Max Conc. mM)
form  A crystalline solid
pka 12.76±0.40(Predicted)
color  Off-white to light yellow
Merck  14,4415
Stability: Hygroscopic
InChI InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1
InChIKey BJJXHLWLUDYTGC-ANULTFPQSA-N
SMILES C1C2C(CC[C@]3([H])C=2C=C[C@@]2(CC)[C@@]3([H])CC[C@]2(C#C)O)=CC(=O)C1
CAS DataBase Reference 16320-04-0(CAS DataBase Reference)

Safety Data

RTECS  JF7964000
Toxicity
mouse,LDLo,intraperitoneal,1gm/kg (1000mg/kg),BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLDBEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)GASTROINTESTINAL: OTHER CHANGES,Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 16, Pg. 701, 1988.

Hazard Information

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