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| CAS No.: | 26219-22-7 |
|---|---|
| Name: | ethyl {4-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl}acetate hydrochloride |
| Molecular Structure: | |
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|
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| Formula: | C20H28 N2 O6 . Cl H |
| Molecular Weight: | 428.96 |
| Synonyms: | 1-Piperazineaceticacid, 4-(3,4,5-trimethoxycinnamoyl)-, ethyl ester, monohydrochloride (8CI) |
| Boiling Point: | 564.9°C at 760 mmHg |
| Flash Point: | 295.5°C |
| Safety: | Poison by intravenous route. Moderately toxic by ingestion. When heated to decomposition it emits very toxic fumes of NOx and HCl. Used to treat angina. See also ESTERS. |
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Chemistry
Product Name: 4-(3,4,5-Trimethoxycinnamoyl)-1-piperazineacetic acid ethyl ester hydrochloride (CAS NO.26219-22-7)
Molecular Formula: C20H28N2O6•ClH
Molecular Weight: 428.96g/mol
Mol File: 26219-22-7.mol
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: 1
H-Bond Acceptor: 7
Structure Descriptors of 4-(3,4,5-Trimethoxycinnamoyl)-1-piperazineacetic acid ethyl ester hydrochloride (CAS NO.26219-22-7):
IUPAC Name: ethyl2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetatehydrochloride
Canonical SMILES: CCOC(=O)CN1CCN(CC1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC.Cl
Isomeric SMILES: CCOC(=O)CN1CCN(CC1)C(=O)/C=C/C2=CC(=C(C(=C2)OC)OC)OC.Cl
InChI: InChI=1S/C20H28N2O6.ClH/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;/h6-7,12-13H,5,8-11,14H2,1-4H3;1H/b7-6+;
InChIKey: JBIBXWXTDRGMIV-UHDJGPCESA-N
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 300mg/kg (300mg/kg) | United States Patent Document. Vol. #3590034, | |
| mouse | LD50 | oral | 1300mg/kg (1300mg/kg) | Chimica Therapeutica. Vol. 4, Pg. 293, 1969. |
Safety Profile
Poison by intravenous route. Moderately toxic by ingestion. When heated to decomposition it emits very toxic fumes of NOx and HCl. Used to treat angina. See also ESTERS.
Specification
4-(3,4,5-Trimethoxycinnamoyl)-1-piperazineacetic acid ethyl ester hydrochloride , its CAS NO. is 26219-22-7, the synonyms are 4-(3',4',5'-Trimethoxycinnamoyl)-1-(ethoxycarbonylmethyl)piperazine hydrochloride ; 1-Piperazineacetic acid, 4-(3,4,5-trimethoxycinnamoyl)-, ethyl ester, hydrochloride .