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Basic Information
CAS No.: 24536-75-2
Name: ethyl {4-[(2Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl}acetate (2E)-but-2-enedioate
Molecular Structure:
Molecular Structure of 24536-75-2 (ethyl {4-[(2Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl}acetate (2E)-but-2-enedioate)
Formula: C20H28N2O6•C4H4O4
Molecular Weight: 508.58
Density: 1.172g/cm3
Boiling Point: 564.9°Cat760mmHg
Flash Point: 295.5°C
Safety: Poison by intravenous route. Moderately toxic by ingestion and intramuscular routes. When heated to decomposition it emits toxic fumes of NOx.
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Chemistry

Molecule structure of 4-(3,4,5-Trimethoxycinnamoyl)-1-pipera-zineacetic acid ethyl ester maleate (CAS NO.24536-75-2) :

IUPAC Name: (E)-but-2-enedioic acid; ethyl 2-[4-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetate 
Molecular Weight: 508.51828 g/mol
Molecular Formula: C24H32N2O10 
Boiling Point: 564.9 °C at 760 mmHg
Flash Point: 295.5 °C
Enthalpy of Vaporization: 84.86 kJ/mol
Vapour Pressure: 8.76E-13 mmHg at 25 °C
H-Bond Donor: 2
H-Bond Acceptor: 11
Rotatable Bond Count: 11
Exact Mass: 508.205695
MonoIsotopic Mass: 508.205695
Topological Polar Surface Area: 152
Heavy Atom Count: 36
Complexity: 638
Canonical SMILES: CCOC(=O)CN1CCN(CC1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC.C(=CC(=O)O)C(=O)O
Isomeric SMILES: CCOC(=O)CN1CCN(CC1)C(=O)/C=C\C2=CC(=C(C(=C2)OC)OC)OC.C(=C/C(=O)O)\C(=O)O
InChI: InChI=1S/C20H28N2O6.C4H4O4/c1-5-28-19(24)14-21-8-10-22(11-9-21)18(23)7-6-15-12-16(25-2)20(27-4)17(13-15)26-3;5-3(6)1-2-4(7)8/h6-7,12-13H,5,8-11,14H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b7-6-;2-1+
InChIKey of 4-(3,4,5-Trimethoxycinnamoyl)-1-pipera-zineacetic acid ethyl ester maleate (CAS NO.24536-75-2): URWISVHSKBDRKE-GZUXQNMWSA-N

Toxicity Data With Reference

1.    

orl-rat LD50:4190 mg/kg

     THERAP    Therapie. 26 (1971),845.
2.    

ivn-rat LD50:360 mg/kg

     THERAP    Therapie. 26 (1971),845.
3.    

ims-rat LD50:1115 mg/kg

     THERAP    Therapie. 26 (1971),845.
4.    

orl-mus LD59:1190 mg/kg

     THERAP    Therapie. 26 (1971),845.
5.    

ivn-mus LD50:360 mg/kg

     THERAP    Therapie. 26 (1971),845.
6.    

ims-mus LD50:845 mg/kg

     THERAP    Therapie. 26 (1971),845.

Safety Profile

Poison by intravenous route. Moderately toxic by ingestion and intramuscular routes. When heated to decomposition it emits toxic fumes of NOx.

Specification

 4-(3,4,5-Trimethoxycinnamoyl)-1-pipera-zineacetic acid ethyl ester maleate (CAS NO.24536-75-2) is also called ((Trimethoxy-3',4',5' cinnamoyl)-4 piperazinyl)-2 acetate d'ethyle (maleate) [French] ; 1-Piperazineacetic acid, 4-(3,4,5-trimethoxycinnamoyl)-, ethyl ester, maleate .