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17766-79-9

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Basic Information
CAS No.: 17766-79-9
Name: 1-(2-Thiazolyl)-4-(3,4,5-trimethoxybenzoyl)piperazine
Article Data: 1
Molecular Structure:
Molecular Structure of 17766-79-9 (1-(2-Thiazolyl)-4-(3,4,5-trimethoxybenzoyl)piperazine)
Formula: C17H21N3O4S
Molecular Weight: 363.437
Density: 1.277g/cm3
Boiling Point: 562.6°Cat760mmHg
Flash Point: 294.1°C
Safety: Moderately toxic by intraperitoneal route. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx and SOx.
PSA: 92.37000
LogP: 2.13420
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Chemistry

Product Name: 4-(2-Thiazolyl)piperazinyl 3,4,5-trimethoxyphenyl ketone (CAS NO.17766-79-9)


Molecular Formula: C17H21N3O4S
Molecular Weight: 363.47g/mol
Mol File: 17766-79-9.mol
Boiling point: 562.6 °C at 760 mmHg
Flash Point: 294.1 °C
Density: 1.277 g/cm3
Surface Tension: 51.5 dyne/cm
Enthalpy of Vaporization: 84.58 kJ/mol
Vapour Pressure: 1.1E-12 mmHg at 25°C
XLogP3-AA: 2.3
H-Bond Donor: 0
H-Bond Acceptor: 6
Structure Descriptors of 4-(2-Thiazolyl)piperazinyl 3,4,5-trimethoxyphenyl ketone (CAS NO.17766-79-9):
  IUPAC Name: [4-(1,3-Thiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
  Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)C3=NC=CS3
  InChI: InChI=1S/C17H21N3O4S/c1-22-13-10-12(11-14(23-2)15(13)24-3)16(21)19-5-7-20(8-6-19)17-18-4-9-25-17/h4,9-11H,5-8H2,1-3H3 
  InChIKey: KGVWLYQGSGWMFD-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 800mg/kg (800mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Journal of Medicinal Chemistry. Vol. 11, Pg. 332, 1968.

Safety Profile

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

Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid

Specification

 4-(2-Thiazolyl)piperazinyl 3,4,5-trimethoxyphenyl ketone , its CAS NO. is 17766-79-9, the synonyms are 1-(2-Thiazolyl)-4-(3,4,5-trimethoxybenzoyl)piperazine ; BRN 1602266 ; Piperazine, 1-(2-thiazolyl)-4-(3,4,5-trimethoxybenzoyl)- ; Ketone, 4-(2-thiazolyl)piperazinyl 3,4,5-trimethoxyphenyl .