Plumbagin supplier | CasNO.481-42-5

Name
PLUMBAGIN
EINECS 207-569-6
CAS No. 481-42-5
Article Data38
CAS DataBase
Density 1.354 g/cm³
Solubility
Melting Point 76-78 °C(lit.)
Formula C₁₁H₈O₃
Boiling Point 383.927 °C at 760 mmHg
Molecular Weight 188.183
Flash Point 200.165 °C
Transport Information UN 2923 8/PG 2
Appearance orange crystalline powder or crystals
Safety 22-26-36/37/39-45
Risk Codes 25-34
Molecular Structure
Hazard Symbols T
Synonyms 2-Methyl-5-hydroxy-1,4-naphthoquinone;2-Methyljuglone;5-Hydroxy-2-methyl-1,4-naphthoquinone;NSC 688284;
PSA 54.37000
LogP 1.71750

Synthetic route

: 69008-03-3
2-bromo-5-hydroxy-[1,4]naphthoquinone

: 594-27-4
tetramethylstannane

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
tetrakis(triphenylphosphine) palladium(0); copper(I) bromide In 1,4-dioxane for 15h; Heating;	100%
tetrakis(triphenylphosphine) palladium(0); copper(I) bromide In 1,4-dioxane for 15h; Heating; Yield given;

: 116752-29-5
6-methyl-5,8-dioxo-5,8-dihydronaphthalen-1-yl acetate

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
With hydrogenchloride In methanol at 50℃; for 1h;	100%

: 106914-49-2
5-methoxymethoxy-2-methyl-1,4-naphthoquinone

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In neat (no solvent, solid phase) at 20℃; for 0.583333h; Green chemistry;	97%
With hydrogenchloride In methanol for 0.0833333h; Heating;	95%

: 2,2,5-trimethylnaphtho-[1,8-de]-1,3-dioxin-6-ol

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
With cerium(IV) ammonium sulphate In water; acetonitrile for 0.25h; Cooling with ice;	95%
With ammonium cerous sulfate In water; acetonitrile at 0℃; for 0.25h;	95%

: 22266-99-5
2-methyl-5-methoxy-1,4-naphthoquinone

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
With aluminium trichloride	90%
With aluminium trichloride In dichloromethane 1.) 1 h, room temp., 2.) 15 min, water;	90%
With aluminium trichloride In dichloromethane at 20℃; for 2h;	75%

: diomuscinone

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
With sodium hydride In tetrahydrofuran for 15h; Ambient temperature;	82%

: 116752-27-3
2-Methyl-1,5-naphthalindiol-5-acetat

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
With oxygen; methylene blue In methanol at 20℃; for 4h; Irradiation;	69%
Multi-step reaction with 2 steps 1: 74 percent / aq. ON(SO3K)2, KH2PO4 / methanol / 2 h 2: 100 percent / conc. HCl / methanol / 1 h / 50 °C View Scheme

: 58-27-5
menadione

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
With [ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2; trifluoroacetic acid; trifluoroacetic anhydride; bis-[(trifluoroacetoxy)iodo]benzene at 80℃; for 12h; Sealed tube; chemoselective reaction;	61%
With ammonium peroxydisulfate; sulfuric acid

: 101927-36-0
5-acetyloxy-3-bromo-2-methyl-1,4-naphthoquinone

Bu3SnH: Bu3SnH

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
at 145℃; for 12h;	60%

: 1130-61-6
1,8-Dihydroxy-3-methylnaphthalin

A: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

B: 14787-38-3
7-methyljuglone

Conditions

Conditions	Yield
With salcomine; oxygen In N,N-dimethyl-formamide at 20℃; for 1h; Inert atmosphere;	A 51% B 30%

: 69008-03-3
2-bromo-5-hydroxy-[1,4]naphthoquinone

: 126421-39-4
<2,6-dimethoxy-4-methylphenyl>trimethylstannane

A: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

B: 137057-03-5
2-(2,6-Dimethoxy-4-methylphenyl)-5-hydroxy-1,4-naphthoquinone

Conditions

Conditions	Yield
tetrakis(triphenylphosphine) palladium(0) In 1,4-dioxane for 3h; Heating;	A 6% B 46%

...Expand

: 69008-03-3
2-bromo-5-hydroxy-[1,4]naphthoquinone

: 15681-48-8
lithium dimethylcuprate

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
In tetrahydrofuran at -78℃;	42%

: 848141-72-0
1-methoxy-2-methyl-4,5-naphthylene diacetate

A: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

B: 34341-27-0
8,8'-dihydroxy-3,3'-dimethyl[2,2']binaphthalenyl-1,4,1',4'-tetraone

Conditions

Conditions	Yield
Stage #1: 1-methoxy-2-methyl-4,5-naphthylene diacetate With potassium hydroxide In methanol for 0.5h; Heating; Stage #2: With lead dioxide In chloroform for 0.5h; Heating;	A 23% B 0.3%

: 79786-99-5
1,5-Dihydroxy-2-methylnaphthalin

A: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

B: 60011-38-3
5-hydroxy-6-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
With potassium dihydrogenphosphate; potassium nitrososulfonate In methanol for 2h;	A n/a B 15%
With potassium dihydrogenphosphate; potassium nitrososulfonate In methanol for 2h;	A n/a B 15%

: 39626-94-3, 72058-77-6, 92694-13-8, 39626-91-0
(3R,4R)-4,8-dihydroxy-3-methyl-3,4-dihydro-1(2H)-naphthalenone

A: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

B: 1,2(3)-tetrahydro-3,3'-biplumbagin

Conditions

Conditions	Yield
With 2,3-dicyano-5,6-dichloro-p-benzoquinone In 1,4-dioxane for 12h; Heating;	A n/a B 0.005%
With 2,3-dicyano-5,6-dichloro-p-benzoquinone In 1,4-dioxane for 12h; Heating;

: 64-17-5
ethanol

: 5-hydroxy-2-methyl-[1,4]naphthoquinone; compound with hydroquinone

A: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

B: 123-31-9
hydroquinone

...Expand

: 64-17-5
ethanol

: 5-hydroxy-2-methyl-[1,4]naphthoquinone; compound with naphthol-(1)

A: 90-15-3
α-naphthol

B: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

...Expand

: 58274-93-4
2-methyl-1,4,5-naphthalenetriol

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
With dihydrogen peroxide

: 5-hydroxy-2-methyl-[1,4]naphthoquinone; compound with hydroquinone

: 64-19-7
acetic acid

A: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

B: 123-31-9
hydroquinone

...Expand

: 5-hydroxy-2-methyl-[1,4]naphthoquinone; compound with naphthol-(1)

: 64-19-7
acetic acid

A: 90-15-3
α-naphthol

B: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

...Expand

: 39626-94-3, 72058-77-6, 92694-13-8, 39626-91-0
(3R,4R)-4,8-dihydroxy-3-methyl-3,4-dihydro-1(2H)-naphthalenone

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
With 2,3-dicyano-5,6-dichloro-p-benzoquinone In 1,4-dioxane for 18h; Heating;	22 mg
With pyridine; chromium(VI) oxide In chloroform for 24h;

: 94410-15-8
plumbazeylanone

A: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

B: 58275-00-6
methylene-3,3'-diplumbagin

Conditions

Conditions	Yield
at 240℃; under 4.5 Torr; for 0.0833333h;

: (4aR,5R,8aR)-4a-Chloro-2-methyl-5-trimethylsilanyloxy-4a,5,8,8a-tetrahydro-[1,4]naphthoquinone

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
With chromium(VI) oxide; acetic acid for 1.5h; Heating; Yield given;

: 481-39-0
5-hydroxynaphtho-1,4-quinone

: 64-19-7
acetic acid

A: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

B: 14777-17-4
isoplumbagin

C: 80596-51-6
2,3-dimethyl-5-hydroxy-1,4-naphthoquinone

Conditions

Conditions	Yield
With ammonium peroxydisulfate; silver nitrate 1.) Acetonitril, 80 deg C, 2.) H2O, Rueckfluss, 2 h; Multistep reaction;

...Expand

: 89475-06-9
1,4,5-Triacetoxy-8-chlor-2-methylnaphthalin

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
Yield given. Multistep reaction;

: 116415-35-1
2-methyl-5-amino-1,4-naphthoquinone

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
With nitrosylsulfuric acid; sulfuric acid; water 1.) 4 h, 2.) 2 h, reflux; Yield given. Multistep reaction;
Multi-step reaction with 2 steps 1: 48 percent / NaNO2 / 3 h / Heating 2: 1.) ON(SO3K)2, 0.167 M K2HPO4, 2.) H2O / 1.) 4 h, 2.) 2 h, reflux View Scheme

: 116415-36-2
5-Acetamido-2-methyl-1,4-naphthochinon

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
With dipotassium hydrogenphosphate; potassium nitrososulfonate; water 1.) 4 h, 2.) 2 h, reflux; Yield given. Multistep reaction;

: (S)-4,8-Dihydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-one

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
With 2,3-dicyano-5,6-dichloro-p-benzoquinone In 1,4-dioxane for 8h; Heating;

: (-)-5-hydroxy-2-methyl-2,3-dihydro-1,4-naphthoquinone

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
With chromium(VI) oxide; sulfuric acid In sodium hydroxide for 0.0333333h;	12 mg

: rel-(10S,1S,4R,4aS,9aR)-5,10-Dihydroxy-5,10-di-O-isopropylidene-1,4-methano-9a-methyl-9-oxo-1,4,4a,9,9a,10-hexahydroanthracene

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
With hydrogenchloride; iron(III) chloride 1.) toluene, 270 deg C, 30 min, 2.) MeOH, 3 h; Yield given. Multistep reaction;

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

: 74-88-4
methyl iodide

: 22266-99-5
2-methyl-5-methoxy-1,4-naphthoquinone

Conditions

Conditions	Yield
With silver(l) oxide In dichloromethane at 20℃; for 48h; Inert atmosphere;	99%
With silver(l) oxide	94%
With silver(l) oxide In chloroform Ambient temperature;	93%

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

: 112-67-4
n-hexadecanoyl chloride

: plumbagin palmitate

Conditions

Conditions	Yield
Stage #1: 5-hydroxy-2-methyl-1,4-naphthoquinone With triethylamine In diethyl ether at 20℃; for 0.5h; Stage #2: n-hexadecanoyl chloride In diethyl ether at 20℃; for 1h;	99%

: 112-16-3
n-dodecanoyl chloride

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

: 5-dodecanoyloxy-2-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
Stage #1: 5-hydroxy-2-methyl-1,4-naphthoquinone With triethylamine In diethyl ether at 20℃; for 0.5h; Stage #2: n-dodecanoyl chloride In diethyl ether at 20℃; for 1h;	98%

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

: 112-64-1
tetradecanoyl chloride

: plumbagin myristate

Conditions

Conditions	Yield
Stage #1: 5-hydroxy-2-methyl-1,4-naphthoquinone With triethylamine In diethyl ether at 20℃; for 0.5h; Stage #2: tetradecanoyl chloride In diethyl ether at 20℃; for 1h;	98%

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

: 112-76-5
Stearoyl chloride

: 5-octadecanoyloxy-2-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
Stage #1: 5-hydroxy-2-methyl-1,4-naphthoquinone With triethylamine In diethyl ether at 20℃; for 0.5h; Stage #2: Stearoyl chloride In diethyl ether at 20℃; for 1h;	96%

: 112-77-6
(Z)-9-octadecenoyl chloride

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

: 5-{(Z)-octadecenylalkanoyloxy}-2-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
Stage #1: 5-hydroxy-2-methyl-1,4-naphthoquinone With triethylamine In diethyl ether at 20℃; for 0.5h; Stage #2: (Z)-9-octadecenoyl chloride In diethyl ether at 20℃; for 1h;	96%

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

: 108-24-7
acetic anhydride

: 116752-29-5
6-methyl-5,8-dioxo-5,8-dihydronaphthalen-1-yl acetate

Conditions

Conditions	Yield
With pyridine for 2h; Ambient temperature;	94%
With pyridine at 20℃; for 10h;	93%
With pyridine at 20℃; for 4h;	90%
With triethylamine In diethyl ether at 20℃; for 0.5h;

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

: 107-30-2
chloromethyl methyl ether

: 106914-49-2
5-methoxymethoxy-2-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
Stage #1: 5-hydroxy-2-methyl-1,4-naphthoquinone With sodium hydride In N,N-dimethyl-formamide; paraffin oil at 0℃; for 0.0833333h; Stage #2: chloromethyl methyl ether In 1,2-dimethoxyethane; paraffin oil at 0℃; for 1.5h;	94%
With potassium carbonate In acetone

: 906351-28-8
1-bromo-4-(2-vinylbuta-1,3-dienyl)benzene

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

: (4aRS,9aSR)-1-(4-bromophenyl)-5-hydroxy-9a-methyl-2-vinyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione

Conditions

Conditions	Yield
With boron trifluoride diethyl etherate In dichloromethane at -35℃; Diels-Alder Cycloaddition; Inert atmosphere;	92%
With boron trifluoride diethyl etherate In dichloromethane at -30℃; Diels-Alder reaction;

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

: 802294-64-0
propionic acid

: 1238220-30-8
5-O-propionoyl-2-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
With dmap; 2-methyl-6-nitrobenzoic anhydride; triethylamine In dichloromethane at 20℃; for 2h;	89%

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

: 15795-42-3
N-sulfinyl-4-methylaniline

: 5-hydroxy-2-methyl-4-(4-methylphenyl)imino-1,4-dihydronaphthalen-1-one

Conditions

Conditions	Yield
In benzene for 72h; Ambient temperature;	87%

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

: 17341-93-4
2,2,2-Trichloroethyl chloroformate

: O-trichloroethoxycarbonyl-plumbagone

Conditions

Conditions	Yield
Stage #1: 5-hydroxy-2-methyl-1,4-naphthoquinone With pyridine In dichloromethane at 0℃; Inert atmosphere; Stage #2: 2,2,2-Trichloroethyl chloroformate In dichloromethane	87%

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

: 75-03-6
ethyl iodide

: plumbagin ethyl ether

Conditions

Conditions	Yield
Stage #1: 5-hydroxy-2-methyl-1,4-naphthoquinone With potassium carbonate In acetone at 20℃; for 0.0833333h; Stage #2: ethyl iodide In acetone at 80℃; for 1h;	87%

: 143-07-7
lauric acid

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

: 5-dodecanoyloxy-2-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
With dmap; 2-methyl-6-nitrobenzoic anhydride; triethylamine In dichloromethane at 20℃;	86%

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

: 5-hydroxy-6-iodo-2-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
With N-iodo-succinimide; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; copper diacetate; silver(I) triflimide In dichloromethane at 45℃; for 2h; Inert atmosphere; Sealed tube; Microwave irradiation;	85%

: copper(II) nitrate trihydrate

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

: 58345-97-4
4'-phenyl-2,2':6',2-terpyridine

: [Cu(4'‐phenyl‐2,2':6',2''‐terpyridine)(plum)]NO3

Conditions

Conditions	Yield
Stage #1: copper(II) nitrate trihydrate; 4'-phenyl-2,2':6',2-terpyridine In methanol; chloroform at 20℃; for 1h; Stage #2: 5-hydroxy-2-methyl-1,4-naphthoquinone With triethylamine In methanol; chloroform for 0.5h; Cooling with ice;	84%

...Expand

: 66-71-7
1,10-Phenanthroline

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

: 7787-70-4
copper(I) bromide

: C23H15BrCuN2O3*CH4O

Conditions

Conditions	Yield
With sodium methylate In methanol at 20℃; for 2.5h; Reflux;	81%

...Expand

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

: 50630-23-4
2-bromoethyl phenyl selenide

: C19H16O3Se

Conditions

Conditions	Yield
With silver nitrate In acetonitrile at 20℃; for 1h;	81%

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

: 98770-65-1
(5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenoyl chloride

: 5-eicosapentaenoyloxy-2-methyl-1,4-naphthoquinone

Conditions

Conditions	Yield
With pyridine; dmap at 20℃; for 4h; Inert atmosphere;	80%

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

: 320-51-4
4-chloro-3-trifluoromethyl-aniline

: 3-(4-chloro-3-trifluoromethyl-phenylamino)-5-hydroxy-2-methyl-[1,4]naphthoquinone

Conditions

Conditions	Yield
With trifluoroacetic acid In methanol for 6h; Reflux;	80%

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

: 64628-73-5
3-chloro-4-trifluoromethoxy-aniline

: 3-(3-chloro-4-trifluoromethoxy-phenylamino)-5-hydroxy-2-methyl-[1,4]naphthoquinone

Conditions

Conditions	Yield
With trifluoroacetic acid In methanol for 6h; Reflux;	80%

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

: 26900-62-9
dimethyltin(IV) diisopropoxide

: (CH3)2Sn(C10H4O2(O)CH3)2

Conditions

Conditions	Yield
In benzene byproducts: isopropanol; addn. of ligand to tin compd. soln. (ratio 2/1); refluxing; azeotropically fractionating, 3-5h; evapn.; crystn. (benzene or benzene/hexane 1/1); elem. anal.;	79%

: bis(isopropoxy)diphenyltin(IV)

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

: (C6H5)2Sn(C10H4O2(O)CH3)2

Conditions

Conditions	Yield
In benzene byproducts: isopropanol; addn. of ligand to tin compd. soln. (ratio 2/1); refluxing; azeotropically fractionating, 3-5h; evapn.; crystn. (benzene or benzene/hexane 1/1); elem. anal.;	79%

: 66-71-7
1,10-Phenanthroline

: copper(II) nitrate trihydrate

: 481-42-5
5-hydroxy-2-methyl-1,4-naphthoquinone

: C23H15CuN2O3(1+)*NO3(1-)*0.25H2O

Conditions

Conditions	Yield
With sodium methylate In methanol at 20℃; for 2.5h; Reflux;	79%

...Expand

Plumbagin Specification

The Plumbagin, with the CAS registry number 481-42-5, is also known as 2-Methyl-5-hydroxy-1,4-naphthalenedione. It belongs to the product category of Anthraquinones, Hydroquinones and Quinones. Its EINECS registry number is 207-569-6. This chemical's molecular formula is C₁₁H₈O₃ and molecular weight is 188.18. What's more, both its IUPAC name and systematic name are the same which is called 5-Hydroxy-2-methylnaphthalene-1,4-dione. Plumbagin is a yellow dye, formally derived from naphthoquinone. It is regarded as a toxin. And this chemical is used as dye intermediates.

Physical properties about Plumbagin are: (1)ACD/LogP: 2.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.42; (4)ACD/LogD (pH 7.4): 1.67; (5)ACD/BCF (pH 5.5): 40.04; (6)ACD/BCF (pH 7.4): 7.06; (7)ACD/KOC (pH 5.5): 479.8; (8)ACD/KOC (pH 7.4): 84.56; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.63; (14)Molar Refractivity: 49.48 cm³; (15)Molar Volume: 138.9 cm³; (16)Surface Tension: 57.1 dyne/cm; (17)Density: 1.354 g/cm³; (18)Flash Point: 200.2 °C; (19)Enthalpy of Vaporization: 65.73 kJ/mol; (20)Boiling Point: 383.9 °C at 760 mmHg; (21)Vapour Pressure: 1.92E-06 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. It is toxic if swallowed and it may cause burns. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell seek medical advice immediately.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C\2c1c(O)cccc1C(=O)/C(=C/2)C
(2) InChI: InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3
(3) InChIKey: VCMMXZQDRFWYSE-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	5mg/kg (5mg/kg)	"CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 8(1), Pg. 73, 1982.
mouse	LD50	intravenous	7990ug/kg (7.99mg/kg)	Journal of Pharmacy and Pharmacology. Vol. 48, Pg. 1128, 1996. Link to PubMed
mouse	LD50	oral	16mg/kg (16mg/kg)	Indian Journal of Experimental Biology. Vol. 18, Pg. 876, 1980. Link to PubMed
rat	LD50	oral	65mg/kg (65mg/kg)	Indian Journal of Medical Research. Vol. 65, Pg. 829, 1977.

Product Name

PLUMBAGIN

Synthetic route

Plumbagin Specification

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