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Basic Information
CAS No.: 17766-70-0
Name: 4-(p-Methoxyphenyl)-1-piperazinyl(3,4,5-trimethoxyphenyl) ketone
Molecular Structure:
Molecular Structure of 17766-70-0 (4-(p-Methoxyphenyl)-1-piperazinyl(3,4,5-trimethoxyphenyl) ketone)
Formula: C21H26N2O5
Molecular Weight: 386.49
Density: 1.186g/cm3
Boiling Point: 583.6°Cat760mmHg
Flash Point: 306.7°C
Safety: A poison by intraperitoneal route. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx.
PSA: 60.47000
LogP: 2.68630
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Chemistry

The Molecular Structure of  4-(p-Methoxyphenyl)piperazinyl 3,4,5-trimethoxyphenyl ketone (CAS NO.17766-70-0):

Molecular Formula: C21H26N2O5
Molecular Weight: 386.441540 g/mol
IUPAC: [4-(4-methoxyphenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone 
Density: 1.186 g/cm3
Flash Point: 306.7 °C
Enthalpy of Vaporization: 87.22 kJ/mol
Boiling Point: 583.6 °C at 760 mmHg
Vapour Pressure: 1.32E-13 mmHg at 25°C 
Polar Surface Area: 60.47Å2
Index of Refraction: 1.566
Molar Refractivity: 106.38 cm3
Molar Volume: 325.7 cm3
Surface Tension: 44.3 dyne/cm 
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.27
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 5.5): 23.31
ACD/BCF (pH 7.4): 75.49
ACD/KOC (pH 5.5): 235.42
ACD/KOC (pH 7.4): 762.42 
InChI: InChI=1/C21H26N2O5/c1-25-17-7-5-16(6-8-17)22-9-11-23(12-10-22)21(24)15-13-18(26-2)20(28-4)19(14-15)27-3/h5-8,13-14H,9-12H2,1-4H3 
Smiles: c1(cc(c(OC)c(c1)OC)OC)C(N1CCN(c2ccc(OC)cc2)CC1)=O
Classification Code: Drug / Therapeutic Agent

Toxicity Data With Reference

1.    

ipr-mus LD50:300 mg/kg

     JMCMAR    Journal of Medicinal Chemistry. 11 (1968),332.

Safety Profile

A poison by intraperitoneal route. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx.

Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid

Specification

 4-(p-Methoxyphenyl)piperazinyl 3,4,5-trimethoxyphenyl ketone (CAS NO.17766-70-0) is also called as 1-(p-Methoxyphenyl)-4-(3,4,5-trimethoxybenzoyl)piperazine ; 5-23-02-00026 (Beilstein Handbook Reference) ; BRN 1605756 ; Piperazine, 1-(p-methoxyphenyl)-4-(3,4,5-trimethoxybenzoyl)- ; Ketone, 4-(p-methoxyphenyl)piperazinyl 3,4,5-trimethoxyphenyl .