CAS No.495-85-2,METHYSTICIN Suppliers

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Basic Information

Molecular Structure:
CAS No.:	495-85-2
Name:	METHYSTICIN
Article Data:	9

Formula:	C₁₅H₁₄O₅
Molecular Weight:	274.273
Synonyms:	2H-Pyran-2-one,5,6-dihydro-4-methoxy-6-[3,4-(methylenedioxy)styryl]-, (R)- (8CI);2H-Pyran-2-one, 6-[2-(1,3-benzodioxol-5-yl)ethenyl]-5,6-dihydro-4-methoxy-,[R-(E)]-;(+)-Methysticin;Kavahin;Kavatin;Methysticin;NSC 112158;d-Methysticin;
Density:	1.31 g/cm³
Melting Point:	139-140.5 °C
Boiling Point:	496.5 °C at 760 mmHg
Flash Point:	224 °C
Appearance:	white powder
PSA:	53.99000
LogP:	2.27430

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Specification

The (+)-Methysticin with the cas number 495-85-2 is also called (6S)-6-[(E)-2-(1,3-Benzodioxol-5-yl)vinyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one. The systematic name is (2S)-2-[(E)-2-(1,3-benzodioxol-5-yl)vinyl]-4-methoxy-2,3-dihydropyran-6-one. Its product category is Coumarins. The molecular formula is C₁₅H₁₄O₅.

The properties of the chemical are: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.81; (4)ACD/LogD (pH 7.4): 1.81; (5)#H bond acceptors: 5; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 53.99Å²; (9)Index of Refraction: 1.597; (10)Molar Refractivity: 70.98 cm³; (11)Molar Volume: 208.2 cm³; (12)Polarizability: 28.13×10^-24cm³; (13)Surface Tension: 51.4 dyne/cm ; (14)Enthalpy of Vaporization: 76.42 kJ/mol; (15)Vapour Pressure: 5.39×10^-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: COC1=CC(=O)OC(C1)C=Cc2ccc3c(c2)OCO3
(2)InChI: InChI=1/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m1/s1
(3)InChIKey: GTEXBOVBADJOQH-JRBALWBOBN

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	530mg/kg (530mg/kg)	BEHAVIORAL: ANTICONVULSANT	Archives Internationales de Pharmacodynamie et de Therapie. Vol. 177, Pg. 261, 1969.
mouse	LD50	intravenous	49mg/kg (49mg/kg)	BEHAVIORAL: ANTICONVULSANT	Archives Internationales de Pharmacodynamie et de Therapie. Vol. 177, Pg. 261, 1969.

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