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Basic Information

Molecular Structure:
CAS No.:	481-42-5
Name:	PLUMBAGIN
Article Data:	38

Formula:	C₁₁H₈O₃
Molecular Weight:	188.183
Synonyms:	2-Methyl-5-hydroxy-1,4-naphthoquinone;2-Methyljuglone;5-Hydroxy-2-methyl-1,4-naphthoquinone;NSC 688284;
EINECS:	207-569-6
Density:	1.354 g/cm³
Melting Point:	76-78 °C(lit.)
Boiling Point:	383.927 °C at 760 mmHg
Flash Point:	200.165 °C
Appearance:	orange crystalline powder or crystals
Hazard Symbols:	T
Risk Codes:	25-34
Safety:	22-26-36/37/39-45
Transport Information:	UN 2923 8/PG 2
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%

Raw Materials

481-39-0

106-48-9

Downstream Products

91-57-6

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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.