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| CAS No.: | 548-00-5 |
|---|---|
| Name: | Ethyl Biscoumacetate |
| Molecular Structure: | |
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|
|
| Formula: | C22H16O8 |
| Molecular Weight: | 408.364 |
| Synonyms: | Pelentan;Bisoxycumarin-essigsaeureethylester;Neodicoumarol;Trombolysan;Ethylbiscoumacetat;Trombil;Neodicumarinum;Neodicumarol;Ethylbiscum-acetat;ETHYL BISCOUMACETATE;Neodicoumarin;Trombarin;Tromexan; |
| Density: | 1.542g/cm3 |
| Melting Point: | 177-182° and mp 154-157° |
| Boiling Point: | 666.624°C at 760 mmHg |
| Flash Point: | 238.093°C |
| Solubility: | 54.31mg/L(temperature not stated) |
| Safety: | Poison by intraperitoneal route. Moderately toxic by ingestion and subcutaneous routes. An experimental teratogen. Human reproductive effects by ingestion: developmental abnormalities of the cardiovascular system, stillbirth, and unspecified neonatal effects. An anticoagulant. See also WARFARIN and ESTERS. When heated to decomposition it emits acrid and irritating fumes. |
| PSA: | 127.18000 |
| LogP: | 3.00560 |
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Chemistry
Product Name: Ethyl biscoumacetate (CAS NO.548-00-5)
Molecular Formula: C22H16O8
Molecular Weight: 408.38g/mol
Mol File: 548-00-5.mol
Boiling point: 666.6 °C at 760 mmHg
Flash Point: 238.1 °C
Density: 1.542 g/cm3
Surface Tension: 77 dyne/cm
Enthalpy of Vaporization: 102.96 kJ/mol
Vapour Pressure: 1.11E-18 mmHg at 25°C
XLogP3-AA: 2
H-Bond Donor: 2
H-Bond Acceptor: 8
IUPAC Name: ethyl 2,2-bis(2-hydroxy-4-oxochromen-3-yl)acetate
Canonical SMILES: CCOC(=O)C(C1=C(OC2=CC=CC=C2C1=O)O)C3=C(OC4=CC=CC=C4C3=O)O
InChI: InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)
26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,26-27H,2H2,1H3
InChIKey: SEGSDVUVOWIWFX-UHFFFAOYSA-N
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 260mg/kg (260mg/kg) | Federation Proceedings, Federation of American Societies for Experimental Biology. Vol. 10, Pg. 303, 1951. | |
| mouse | LD50 | oral | 750mg/kg (750mg/kg) | Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 222, Pg. 107, 1954. | |
| mouse | LD50 | subcutaneous | 750mg/kg (750mg/kg) | Lancet. Vol. 2, Pg. 611, 1951. | |
| rabbit | LD50 | intraperitoneal | 170mg/kg (170mg/kg) | Federation Proceedings, Federation of American Societies for Experimental Biology. Vol. 10, Pg. 303, 1951. | |
| rabbit | LD50 | oral | 1gm/kg (1000mg/kg) | Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 222, Pg. 107, 1954. | |
| rat | LD50 | intraperitoneal | 260mg/kg (260mg/kg) | BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) CARDIAC: CHANGE IN FORCE OF CONTRACTION LUNGS, THORAX, OR RESPIRATION: CYANOSIS | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 87, Pg. 402, 1951. |
| rat | LD50 | oral | 840mg/kg (840mg/kg) | Federation Proceedings, Federation of American Societies for Experimental Biology. Vol. 10, Pg. 303, 1951. |
Safety Profile
Poison by intraperitoneal route. Moderately toxic by ingestion and subcutaneous routes. An experimental teratogen. Human reproductive effects by ingestion: developmental abnormalities of the cardiovascular system, stillbirth, and unspecified neonatal effects. An anticoagulant. See also WARFARIN and ESTERS. When heated to decomposition it emits acrid and irritating fumes.
Specification
Ethyl biscoumacetate ,its CAS NO. is 548-00-5,the synonyms is 3,3'-(Carboxymethylene)bis(4-hydroxycoumarin) ethyl ester ; 3,3'-Carbaethoxymethylen-bis-(4-oxy-cumarin) ; Aethylis biscumacetas ; Aethylum biscumaceticum ; BOEA ; Bis(4-hydroxy-2-oxo-2H-1-benzopyran-3-yl)acetic acid ethyl ester ; Bis(4-hydroxy-3-coumarin)acetic acid ethyl ester ; Bis(hydroxycoumarin)acetic acid ethyl ester ; Bis-(4-hydroxy-3-coumarinyl)ethyl acetate ; Bis-3,3'-(4-hydroxycumarinyl)acetic acid ethyl ester ; Biscoumacetate d'ethyle ; Dicumacyl ; Ethyl 4,4'-dihydroxydicoumarinyl-3,3'-acetate ; Ethyl bis(4-hydroxy-3-coumarinyl)acetate ; Ethyl bis(4-hydroxycoumarinyl)acetate ; Ethyl ester of 3,3'-carboxymethylenebis(4-hydroxycoumarin) ; Ethyldicoumarol acetate ; Neodicoumarin ; Pelentan ; Trombarin ; 2H-1-Benzopyran-3-acetic acid, 4-hydroxy-alpha-(4-hydroxy-2-oxo-2H-1-benzopyran-3-yl)-2-oxo-, ethyl ester (9CI) ; Acetic acid, bis(4-hydroxy-2-oxo-2H-1-benzopyran-3-yl)-, ethyl ester .