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| CAS No.: | 495-85-2 |
|---|---|
| Name: | METHYSTICIN |
| Molecular Structure: | |
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| 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. |