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19245-07-9

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Basic Information
CAS No.: 19245-07-9
Name: (2,6-dimethylphenyl) 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenyl-ace tate hydrochloride
Molecular Structure:
Molecular Structure of 19245-07-9 ((2,6-dimethylphenyl) 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenyl-ace tate hydrochloride)
Formula: C22H28 N2 O3 . Cl H
Molecular Weight: 404.98
Synonyms: 1-Piperazineaceticacid, 4-(2-hydroxyethyl)-a-phenyl-, 2,6-xylyl ester, monohydrochloride (8CI); 2,6-Xylenol,4-(2-hydroxyethyl)-a-phenyl-1-piperazineacetate, monohydrochloride
Density: g/cm3
Boiling Point: 527.2°Cat760mmHg
Flash Point: 272.7°C
Safety: Poison by subcutaneous route. A severe eye and skin irritant. When heated to decomposition it emits toxic fumes of NOx and HCl. See also ESTERS.
PSA: 53.01000
LogP: 3.23780
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  • (2,6-DIMETHYLPHENYL) 2-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-PHENYL-ACE TATE HCLCAS

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    19245-07-9

    (2,6-DIMETHYLPHENYL) 2-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-PHENYL-ACE TATE HCLCAS

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    (2,6-DIMETHYLPHENYL) 2-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-PHENYL-ACE TATE HCLCASAppearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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Chemistry

Molecule structure of FC 591 (CAS NO.19245-07-9) :

IUPAC Name: (2,6-dimethylphenyl)2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenylacetate hydrochloride 
Molecular Weight: 404.93026 g/mol
Molecular Formula: C22H29ClN2O3 
Boiling Point: 527.2 °C at 760 mmHg
Flash Point: 272.7 °C
Enthalpy of Vaporization: 84.4 kJ/mol
Vapour Pressure: 6.05E-12 mmHg at 25 °C
H-Bond Donor: 2
H-Bond Acceptor: 5
Rotatable Bond Count: 7
Exact Mass: 404.186671
MonoIsotopic Mass: 404.186671
Topological Polar Surface Area: 53
Heavy Atom Count: 28
Complexity: 449
Canonical SMILES: CC1=C(C(=CC=C1)C)OC(=O)C(C2=CC=CC=C2)N3CCN(CC3)CCO.Cl
InChI: InChI=1S/C22H28N2O3.ClH/c1-17-7-6-8-18(2)21(17)27-22(26)20(19-9-4-3-5-10-19)24-13-11-23(12-14-24)15-16-25;/h3-10,20,25H,11-16H2,1-2H3;1H
InChIKey of FC 591 (CAS NO.19245-07-9) : PIRKSGPUNHJYMR-UHFFFAOYSA-N
Classification Code: Drug / Therapeutic Agent ; Skin / Eye Irritant

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 65mg/kg (65mg/kg)   Bollettino Chimico Farmaceutico. Vol. 107, Pg. 310, 1968.

Safety Profile

Poison by subcutaneous route. A severe eye and skin irritant. When heated to decomposition it emits toxic fumes of NOx and HCl. See also ESTERS.

Specification

 FC 591 (CAS NO.19245-07-9) is also called 4-(2-Hydroxyethyl)-alpha-phenyl-1-piperazineacetic acid 2,6-xylyl ester hydrochloride ; 1-Piperazineacetic acid, 4-(2-hydroxyethyl)-alpha-phenyl-, 2,6-xylyl ester, monohydrochloride .