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Yangonin
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Name

Yangonin

 EINECS N/A
CAS No. 500-62-9 Density 1.2 g/cm3
PSA 48.67000 LogP 2.82740
Solubility Practically insol in water; sol in hot alcohol, glacial acetic acid, ethyl acetate, acetone; slightly sol in benzene, ether. Melting Point 155-157 °C
Formula C15H14O4 Boiling Point 487.6 °C at 760 mmHg
Molecular Weight 258.274 Flash Point 219.8 °C
Transport Information N/A Appearance pale yellow powder
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 500-62-9 (YANGONIN) Hazard Symbols N/A
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;

Article Data 19

Yangonin Synthetic route

1334928-11-8

4-methoxy-6-vinyl-2H-pyran-2-one

459-64-3

4-methoxybenzenediazonium tetrafluoroborate

500-62-9

yangonin

Conditions
ConditionsYield
Stage #1: 4-methoxy-6-vinyl-2H-pyran-2-one With sodium acetate; palladium diacetate In acetonitrile for 0.166667h; Heck-Matsuda reaction;
Stage #2: 4-methoxybenzenediazonium tetrafluoroborate In acetonitrile Heck-Matsuda reaction;		96%
54108-46-2

(4-Methoxy-2-oxo-2H-pyran-6-yl)methyltriphenylphosphonium Bromide

123-11-5

4-methoxy-benzaldehyde

500-62-9

yangonin

Conditions
ConditionsYield
With sodium ethanolate In ethanol; N,N-dimethyl-formamide for 16h; Ambient temperature;95%
3155-49-5, 3328-60-7, 62445-12-9, 130464-78-7

(E)-4-methoxy-6-(4-methoxystyryl)-5,6-dihydro-2H-pyran-2-one

500-62-9

yangonin

Conditions
ConditionsYield
With 2,3-dicyano-5,6-dichloro-p-benzoquinone In benzene for 2h; Inert atmosphere; Reflux;85%
With 2,3-dicyano-5,6-dichloro-p-benzoquinone In toluene for 2h; Inert atmosphere; Reflux;85%
With 2,3-dicyano-5,6-dichloro-p-benzoquinone In benzene for 2h; Reflux;80%
With 2,3-dicyano-5,6-dichloro-p-benzoquinone In tetrahydrofuran for 0.5h; Reflux;303.5 mg
361433-25-2

4-hydroxy-6-(4-methoxy-styryl)-pyran-2-one

77-78-1

dimethyl sulfate

500-62-9

yangonin

Conditions
ConditionsYield
With triisopropylamine In dichloromethane at -78 - 20℃; for 2h;65%
672-89-9

4-methoxy-6-methyl-2H-pyran-2-one

123-11-5

4-methoxy-benzaldehyde

500-62-9

yangonin

Conditions
ConditionsYield
With potassium tert-butylate In N,N-dimethyl-formamide at 25℃; for 48h; Aldol Condensation;61%
With magnesium methanolate Inert atmosphere; Reflux;59%
With magnesium In methanol for 4h; Reflux;30%
186581-53-3, 908094-01-9

diazomethane

501-57-5

6-(4-methoxy-trans-styryl)-pyran-2,4-dione

A

101-35-9

2-methoxy-6-<2-(4-methoxyphenyl)ethenyl>pyran-4-one

B

500-62-9

yangonin

Conditions
ConditionsYield
With diethyl ether
361433-25-2

4-hydroxy-6-(4-methoxy-styryl)-pyran-2-one

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide for 18h; Ambient temperature; Yield given;

4-methoxy-benzenediazonium-(1)-chloride-solution

4-methoxy-benzenediazonium-(1)-chloride-solution

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 1.) COCl2, 2.) triethylamine / 1.) RT, 18 h, 2.) petroleum ether, CH2Cl2, 0 deg C, 30 min
2: 53 percent / 60 percent NaH, 1.46 M n-BuLi / tetrahydrofuran; hexane / 20 min, rt; 0 deg C, 10 min; 0 deg C, 1-2 h
3: 1.) TFA, 2.) acetic anhydride / 1.) CH2Cl2, rt, 1 h, 2.) rt, 18 h
4: K2CO3 / dimethylformamide / 18 h / Ambient temperature
View Scheme

yangonin

yangonin

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 53 percent / 60 percent NaH, 1.46 M n-BuLi / tetrahydrofuran; hexane / 20 min, rt; 0 deg C, 10 min; 0 deg C, 1-2 h
2: 1.) TFA, 2.) acetic anhydride / 1.) CH2Cl2, rt, 1 h, 2.) rt, 18 h
3: K2CO3 / dimethylformamide / 18 h / Ambient temperature
View Scheme
157287-08-6

(E)-tert-butyl 3,5-dioxo-7-(p-methoxyphenyl)hept-6-enoate

500-62-9

yangonin

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 1.) TFA, 2.) acetic anhydride / 1.) CH2Cl2, rt, 1 h, 2.) rt, 18 h
2: K2CO3 / dimethylformamide / 18 h / Ambient temperature
View Scheme

Yangonin 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.

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