α-Toxicarol supplier | CasNO.82-09-7

Name
5-HYDROXYDEQUELIN
EINECS
CAS No. 82-09-7
Article Data3
CAS DataBase
Density 1.312 g/cm³
Solubility
Melting Point 222℃
Formula C₂₃H₂₂O₇
Boiling Point 607.2 °C at 760 mmHg
Molecular Weight 410.423
Flash Point 213 °C
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Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 5-Hydroxydequelin;3H-Bis[1]benzopyrano[3,4-b:6',5'-e]pyran-7(7aH)-one,13,13a-dihydro-6-hydroxy-9,10-dimethoxy-3,3-dimethyl-, (7aS-cis)- (8CI);
PSA 83.45000
LogP 3.71350

α-Toxicarol Specification

The α-Toxicarol, with the CAS registry number 82-09-7, is also known as 5-Hydroxydequelin. It belongs to the product category of Miscellaneous Natural Products. This chemical's molecular formula is C₂₃H₂₂O₇ and molecular weight is 410.42. What's more, its systematic name is called (7aS,13aS)-6-hydroxy-9,10-dimethoxy-3,3-dimethyl-13,13a-dihydro-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one.

Physical properties about α-Toxicarol are: (1)ACD/LogP: 6.06; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 7; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 72.45 Å²; (7)Index of Refraction: 1.6; (8)Molar Refractivity: 106.96 cm³; (9)Molar Volume: 312.6 cm³; (10)Surface Tension: 47.5 dyne/cm; (11)Density: 1.312 g/cm³; (12)Flash Point: 213 °C; (13)Enthalpy of Vaporization: 93.55 kJ/mol; (14)Boiling Point: 607.2 °C at 760 mmHg; (15)Vapour Pressure: 2.46E-15 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2c5c(O[C@@H]3COc1cc(OC)c(OC)cc1[C@H]23)c4\C=C/C(Oc4cc5O)(C)C
(2) InChI: InChI=1/C23H22O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,18-19,24H,10H2,1-4H3/t18-,19+/m1/s1
(3) InChIKey: JLTNCZQNGBLBGO-MOPGFXCFBD

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
guinea pig	LDLo	oral	300mg/kg (300mg/kg)	BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Industrial and Engineering Chemistry. Vol. 29, Pg. 429, 1937.
rabbit	LD	oral	> 1500mg/kg (1500mg/kg)		Industrial and Engineering Chemistry. Vol. 29, Pg. 429, 1937.
rat	LD	oral	> 1500mg/kg (1500mg/kg)		Industrial and Engineering Chemistry. Vol. 29, Pg. 429, 1937.

Product Name

5-HYDROXYDEQUELIN

α-Toxicarol Specification

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