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2H-Pyran-2-one,4-methoxy-6-[(1E)-2-(4-methoxyphenyl)ethenyl]- (500-62-9)

Identification
Name:2H-Pyran-2-one,4-methoxy-6-[(1E)-2-(4-methoxyphenyl)ethenyl]-
Synonyms:2H-Pyran-2-one,4-methoxy-6-(p-methoxystyryl)- (8CI);2H-Pyran-2-one,4-methoxy-6-[2-(4-methoxyphenyl)ethenyl]-, (E)-;Yangonin (6CI);4-Methoxy-6-[b-(p-anisyl)vinyl]-a-pyrone;6-(p-Methoxystyryl)-4-methoxy-a-pyrone;
CAS:500-62-9
Molecular Formula: C15H14O4
Molecular Weight: 258.26926
InChI: InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+
Molecular Structure: (C15H14O4) 2H-Pyran-2-one,4-methoxy-6-(p-methoxystyryl)- (8CI);2H-Pyran-2-one,4-methoxy-6-[2-(4-methoxyphenyl)e...
Properties
Melting Point: 155-157ºC
Density:1.2 g/cm3
Refractive index:1.577
Water Solubility:Practically insol in water; sol in hot alcohol, glacial acetic acid, ethyl acetate, acetone; slightly sol in benzene, ether.
Solubility:Practically insol in water; sol in hot alcohol, glacial acetic acid, ethyl acetate, acetone; slightly sol in benzene, ether.
Appearance:pale yellow powder
Specification:

The Yangonin, with the CAS registry number 500-62-9, has the systematic name of 4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]-2H-pyran-2-one. And the molecular formula of the chemical is C15H14O4.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.74; (4)ACD/LogD (pH 7.4): 1.74; (5)ACD/BCF (pH 5.5): 12.48; (6)ACD/BCF (pH 7.4): 12.48; (7)ACD/KOC (pH 5.5): 211.96; (8)ACD/KOC (pH 7.4): 211.96; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.577; (14)Molar Refractivity: 70.99 cm3; (15)Molar Volume: 213.9 cm3; (16)Polarizability: 28.14×10-24cm3; (17)Surface Tension: 45.1 dyne/cm; (18)Density: 1.2 g/cm3; (19)Flash Point: 219.8 °C; (20)Enthalpy of Vaporization: 75.35 kJ/mol; (21)Boiling Point: 487.6 °C at 760 mmHg; (22)Vapour Pressure: 1.18E-09 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C/1O\C(=CC(\OC)=C\1)\C=C\c2ccc(OC)cc2
(2)InChI: InChI=1/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+
(3)InChIKey: XLHIYUYCSMZCCC-VMPITWQZBG

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 1500mg/kg (1500mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 177, Pg. 261, 1969.
mouse LD50 intravenous 41mg/kg (41mg/kg) BEHAVIORAL: ANTICONVULSANT Archives Internationales de Pharmacodynamie et de Therapie. Vol. 177, Pg. 261, 1969.
mouse LD50 oral > 1500mg/kg (1500mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 177, Pg. 261, 1969.

Usage:A lactone isolated from the Kava plant (Piper methysticum).
Safety Data
 

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