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41226-18-0

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Basic Information
CAS No.: 41226-18-0
Name: (2E)-1-{6-[2-(diethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl}-3-(4-methoxyphenyl)prop-2-en-1-one ethanedioate
Molecular Structure:
Molecular Structure of 41226-18-0 ((2E)-1-{6-[2-(diethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl}-3-(4-methoxyphenyl)prop-2-en-1-one ethanedioate)
Formula: C26H31NO6•C2H2O4
Molecular Weight: 543.62
Density: g/cm3
Boiling Point: 607.5°Cat760mmHg
Flash Point: 321.2°C
Safety: Poison by ingestion and intravenous routes. When heated to decomposition it emits toxic fumes of NOx. See also OXALATES.
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Chemistry

IUPAC Name: 2-[[4,7-Dimethoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1-benzofuran-6-yl]oxy]ethyl-diethylazanium; 2-hydroxy-2-oxoacetate 
Following is the structure of 6-(2-Diethylaminoethoxy)-4,7-dimethoxy-5-(p-methoxycinnamoyl)benzofuran oxalate (CAS NO.41226-18-0):
                       
Empirical Formula: C28H33NO10
Molecular Weight: 543.5623 g/mol
Enthalpy of Vaporization: 90.28 kJ/mol
Boiling Point: 607.5 °C at 760 mmHg
Vapour Pressure: 1.05E-14 mmHg at 25 °C
Flash Point of 6-(2-Diethylaminoethoxy)-4,7-dimethoxy-5-(p-methoxycinnamoyl)benzofuran oxalate (CAS NO.41226-18-0): 321.2 °C
Canonical SMILES: CC[NH+](CC)CCOC1=C(C2=C(C=CO2)C(=C1C(=O)C=CC3=CC=C(C=C3)OC)OC)OC.C(=O)(C(=O)[O-])O
Isomeric SMILES: CC[NH+](CC)CCOC1=C(C2=C(C=CO2)C(=C1C(=O)/C=C/C3=CC=C(C=C3)OC)OC)OC.C(=O)(C(=O)[O-])O
InChI: InChI=1S/C26H31NO6.C2H2O4/c1-6-27(7-2)15-17-33-25-22(21(28)13-10-18-8-11-19(29-3)12-9-18)23(30-4)20-14-16-32-24(20)26(25)31-5;3-1(4)2(5)6/h8-14,16H,6-7,15,17H2,1-5H3;(H,3,4)(H,5,6)/b13-10+;
InChIKey: RHCFAQABRPFCAM-RSGUCCNWSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LD50 intravenous 15mg/kg (15mg/kg)   United States Patent Document. Vol. #3862176,
mouse LD50 intravenous 15mg/kg (15mg/kg)   Chimica Therapeutica. Vol. 8, Pg. 479, 1973.
mouse LD50 oral 240mg/kg (240mg/kg)   Chimica Therapeutica. Vol. 8, Pg. 479, 1973.

Safety Profile

Poison by ingestion and intravenous routes. When heated to decomposition, 6-(2-Diethylaminoethoxy)-4,7-dimethoxy-5-(p-methoxycinnamoyl)benzofuran oxalate (CAS NO.41226-18-0) emits toxic fumes of NOx. See also OXALATES.

Specification

 6-(2-Diethylaminoethoxy)-4,7-dimethoxy-5-(p-methoxycinnamoyl)benzofuran oxalate , its cas register number is 41226-18-0. It also can be called Benzofuran, 6-(2-diethylaminoethoxy)-4,7-dimethoxy-5-(p-methoxycinnamoyl)-, oxalate . Its classification code is Drug / Therapeutic Agent.