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Cas Database

Name	DL-Kavain	EINECS	207-907-2
CAS No.	500-64-1	Density	1.15 g/cm³
PSA	35.53000	LogP	2.54560
Solubility	N/A	Melting Point	142-148℃
Formula	C14H14 O3	Boiling Point	432.6 °C at 760 mmHg
Molecular Weight	230.263	Flash Point	184.6 °C
Transport Information	N/A	Appearance	white, fine powder
Safety	Poison by intravenous route. Moderately toxic by ingestion and intraperitoneal routes. When heated to decomposition it emits acrid smoke and irritating fumes.	Risk Codes	22
Molecular Structure		Hazard Symbols	Xn
Synonyms	2H-Pyran-2-one,5,6-dihydro-4-methoxy-6-(2-phenylethenyl)-, [R-(E)]-; 2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-styryl-,(R)- (8CI); (+)-Kavain; (+)-Kawain; (R)-(+)-Kavain; Gonosan; Kavain; Kawain;NSC 112162; d-Kawain	Article Data	25

DL-Kavain Synthetic route

: 77-78-1
dimethyl sulfate

: 735287-46-4
ethyl (E,R)-5-hydroxy-3-oxo-7-phenylhept-6-enoate

: 500-64-1
Kavain

Conditions

Conditions	Yield
Stage #1: ethyl (E,R)-5-hydroxy-3-oxo-7-phenylhept-6-enoate With potassium carbonate In methanol at 20℃; for 2h; Stage #2: dimethyl sulfate In acetone at 20℃;	87%
Stage #1: ethyl (E,R)-5-hydroxy-3-oxo-7-phenylhept-6-enoate With potassium carbonate In methanol for 2h; Stage #2: dimethyl sulfate In acetone for 12h;	75%

: 356793-34-5
(E)-(R)-5-Hydroxy-3-oxo-7-phenyl-hept-6-enoic acid methyl ester

: 77-78-1
dimethyl sulfate

: 500-64-1
Kavain

Conditions

Conditions	Yield
Stage #1: (E)-(R)-5-Hydroxy-3-oxo-7-phenyl-hept-6-enoic acid methyl ester With potassium carbonate In methanol at 20℃; for 5h; Stage #2: dimethyl sulfate In acetone at 20℃; for 12h;	81%

: 591-50-4
iodobenzene

: (R)-6-((E)-2-(tributylstannyl)vinyl)-5,6-dihydro-4-methoxypyran-2-one

: 500-64-1
Kavain

Conditions

Conditions	Yield
With trifuran-2-yl-phosphane; tris(dibenzylideneacetone)dipalladium (0) In tetrahydrofuran at 50℃; Stille coupling;	75%

: 77-78-1
dimethyl sulfate

: 173654-23-4
(R)-6-((E)-Styryl)-dihydro-pyran-2,4-dione

: 500-64-1
Kavain

Conditions

Conditions	Yield
In acetone at 20℃; for 10h;
In acetone at 20℃; for 15h;

: 917251-14-0
5-(tert-butyl-dimethyl-silanyloxy)-3-oxo-7-phenyl-hept-6-enoic acid ethyl ester

: 500-64-1
Kavain

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: 85 percent / TBAF / tetrahydrofuran / 2 h 2.1: K2CO3 / methanol / 2 h 2.2: 75 percent / acetone / 12 h View Scheme

: 356793-34-5
(E)-(R)-5-Hydroxy-3-oxo-7-phenyl-hept-6-enoic acid methyl ester

: 500-64-1
Kavain

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: potassium carbonate / methanol / 0.17 h / microwave irradiation 2: acetone / 15 h / 20 °C View Scheme

: 931094-47-2
(E)-(R)-3-Oxo-7-phenyl-5-trimethylsilanyloxy-hept-6-enoic acid methyl ester

: 500-64-1
Kavain

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: TFA / -78 °C 2: potassium carbonate / methanol / 0.17 h / microwave irradiation 3: acetone / 15 h / 20 °C View Scheme

: 14371-10-9
(E)-3-phenylpropenal

: 87830-18-0
ethyl (E)-4-bromo-3-methoxy-2-butenoate

: 500-64-1
Kavain

Conditions

Conditions	Yield
In benzene

: C7H8O4

: 7417-81-4, 20246-02-0, 73610-10-3, 210539-77-8, 833-82-9
benzyl phenyl sulfoxide

: 500-64-1
Kavain

Conditions

Conditions	Yield
Multistep reaction.;	100 mg

: Brassard's diene

: 104-55-2
3-phenyl-propenal

A: 500-64-1
Kavain

B: 188643-55-2
(S)-(-)-kavain

Conditions

Conditions	Yield
With titanium(IV) isopropylate; (R)-1,1'-Bi-2-naphthol; 4-picolylchloride hydrochloride In toluene at 28℃; for 85h; Diels-Alder reaction; optical yield given as %ee; enantioselective reaction;

DL-Kavain Chemical Properties

Empirical Formula of Kawain (CAS NO.500-64-1): C₁₄H₁₄O₃
Molecular Weight: 230.2592
EINECS: 207-907-2
Index of Refraction: 1.564
Density: 1.15 g/cm³
Flash Point: 184.6 °C
Enthalpy of Vaporization: 68.85 kJ/mol
Boiling Point: 432.6 °C at 760 mmHg
Vapour Pressure: 1.09E-07 mmHg at 25 °C
Structure of Kawain (CAS NO.500-64-1):

IUPAC Name of Kawain (CAS NO.500-64-1): (2R)-4-Methoxy-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one
Canonical SMILES: COC1=CC(=O)OC(C1)C=CC2=CC=CC=C2
Isomeric SMILES: COC1=CC(=O)O[C@H](C1)/C=C/C2=CC=CC=C2
InChI: InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m0/s1
InChIKey: XEAQIWGXBXCYFX-GUOLPTJISA-N

DL-Kavain Toxicity Data With Reference

1.	orl-mus LD50:1130 mg/kg	AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 177 (1969),261.
2.	ipr-mus LD50:420 mg/kg	AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 177 (1969),261.
3.	ivn-mus LD50:69 mg/kg	AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 177 (1969),261.

DL-Kavain Safety Profile

Poison by intravenous route. Moderately toxic by ingestion and intraperitoneal routes. When heated to decomposition it emits acrid smoke and irritating fumes.

DL-Kavain Specification

Kawain ,its cas register number is 500-64-1. It also can be called (+)-Kavain ; (R)-5,6-Dihydro-4-methoxy-6-styryl-2H-pyran-2-one ; [R-(E)]-5,6-Dihydro-4-methoxy-6-(2-phenylethenyl)-2H-pyran-2-one and (6R)-4-Methoxy-6-[(E)-2-phenylvinyl]-5,6-dihydro-2H-pyran-2-one .

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