CAS No.5442-12-6,Norcantharidin Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	5442-12-6
Name:	Norcantharidin
Article Data:	9

Formula:	C₈H₈O₄
Molecular Weight:	168.149
Synonyms:	7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylicanhydride (8CI);4,10-Dioxatricyclo[5.2.1.02,6]decane-3,5-dione;NSC 14003;4,7-Epoxyisobenzofuran-1,3-dione,hexahydro-;
EINECS:	637-280-4
Density:	1.468 g/cm³
Melting Point:	110 °C
Boiling Point:	362.464 °C at 760 mmHg
Flash Point:	167.017 °C
Appearance:	solid
PSA:	52.60000
LogP:	-0.13660

Synthetic route

: 28871-63-8
endo-7-oxabicyclo<2.2.1>heptane-2,3-dicarboxylic acid

: 5442-12-6
endothall anhydride

Conditions

Conditions	Yield
In acetyl chloride	99%

: 5426-09-5
7-oxanorborn-5-ene-2,3-dicarboxylic anhydride

: 5442-12-6
endothall anhydride

Conditions

Conditions	Yield
With hydrogen; palladium 10% on activated carbon In ethyl acetate for 16h; Heating / reflux;	98%
With palladium 10% on activated carbon; hydrogen In ethyl acetate at 20℃; for 24h;	97%
With hydrogen In ethyl acetate at 280℃;	81%

: 67-56-1
methanol

: 5442-12-6
endothall anhydride

: 57105-58-5
3-(methoxycarbonyl)-7-oxa-bicyclo[2.2.1]heptane-2-carboxylic acid

Conditions

Conditions	Yield
at 60℃; for 16h;	98%
for 3h; Heating / reflux;	96%
at 80 - 85℃; for 3.5h;	72.2%
at 80 - 85℃; for 15.5h; Cooling;	24.2%

: 5442-12-6
endothall anhydride

: 64-17-5
ethanol

: 115122-59-3
7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid monoethyl ester

Conditions

Conditions	Yield
at 80℃; for 4.5h;	87%
at 80℃; for 4.5h;	87%

: 921607-52-5
2-azido-1-azidomethyl ethylamine

: 5442-12-6
endothall anhydride

: C11H15N7O4

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 60℃; for 24h; Inert atmosphere;	84%

: 5442-12-6
endothall anhydride

: 108-00-9
N,N-dimethylethylenediamine

: 1-N-(3-exocarboxy-7-oxabicyclo[2.2.1]heptane-2-exocarbonyl)amino-2-(N,N-dimethyl)aminoethane

Conditions

Conditions	Yield
In toluene for 2h; Heating / reflux;	74%

: 5442-12-6
endothall anhydride

: 100-51-6
benzyl alcohol

: 140486-19-7
7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, mono (phenylmethyl)ester

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 160℃; for 6h;	71.2%

: 5442-12-6
endothall anhydride

: 57260-71-6
1-t-Butoxycarbonylpiperazine

: 1047659-23-3
4-(3-carboxy-7-oxa-bicyclo[2.2.1]heptane-2-carbonyl)piperazine-1-carboxylic acid tert-butyl ester

Conditions

Conditions	Yield
In toluene at 100 - 110℃; for 8h;	47%
In toluene at 100℃; for 8h;

: 5442-12-6
endothall anhydride

A: 85-44-9
phthalic anhydride

B: 71-43-2
benzene

Conditions

Conditions	Yield
With zeolite Y with a silica-alumina at 200℃; Inert atmosphere;	A 41% B 23%

: 5442-12-6
endothall anhydride

: 85098-70-0
4-amino-1-(2-(4-methoxyphenyl)ethyl)piperidine

: 1047659-20-0
3-{1-[2-(4-methoxy-phenyl)-ethyl]piperidin-4-ylcarbamoyl}-7-oxa-bicyclo[2.2.1]-heptane-2-carboxylic acid

Conditions

Conditions	Yield
In toluene at 100℃; for 20h;	36%

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Specification

The Norcantharidin, with the CAS registry number 5442-12-6, is also known as 7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride. It belongs to the product categories of Norbornene Derivatives; Plant extract. This chemical's molecular formula is C₈H₈O₄and molecular weight is 168.15. What's more, its systematic name is 4,10-Dioxatricyclo[5.2.1.02,6]decane-3,5-dione. It is used as antineoplastic agents.

Physical properties of Norcantharidin are: (1)ACD/LogP: -0.971; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.97; (4)ACD/LogD (pH 7.4): -0.97; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 7.06; (8)ACD/KOC (pH 7.4): 7.06; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 36.47 cm³; (15)Molar Volume: 114.53 cm³; (16)Polarizability: 14.458×10^-24cm³; (17)Surface Tension: 50.12 dyne/cm; (18)Density: 1.468 g/cm³; (19)Flash Point: 167.017 °C; (20)Enthalpy of Vaporization: 60.841 kJ/mol; (21)Boiling Point: 362.464 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: C1CC2C3C(C1O2)C(=O)OC3=O
(2)Std. InChI: InChI=1S/C8H8O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3-6H,1-2H2
(3)Std. InChIKey: JAABVEXCGCXWRR-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	10mg/kg (10mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#05066.