Product Name

  • Name

    N-Des[2-(2-hydroxyethoxy)ethyl] Quetiapine

  • EINECS
  • CAS No. 5747-48-8
  • Article Data24
  • CAS DataBase
  • Density 1.3 g/cm3
  • Solubility
  • Melting Point
  • Formula C17H17N3S
  • Boiling Point 465.2 °C at 760 mmHg
  • Molecular Weight 295.408
  • Flash Point 235.2 °C
  • Transport Information
  • Appearance Pale-Yellow Solid
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 5747-48-8 (N-Des[2-(2-hydroxyethoxy)ethyl] Quetiapine)
  • Hazard Symbols
  • Synonyms 11-(1-Piperazinyl)dibenzo[b,f][1,4]thiazepine;11-Piperazinodibenzo[b,f][1,4]thiazepine;N-Desalkylquetiapine;
  • PSA 52.93000
  • LogP 2.83700

11-(1-Piperazinyl)dibenzo[b,f][1,4]thiazepine Specification

The Dibenzo[b,f][1,4]thiazepine,11-(1-piperazinyl)-, with the CAS registry number 5747-48-8, is also known as 11-(1-Piperazinyl)dibenzo[b,f][1,4]thiazepine. It belongs to the product categories of Heterocycles; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. This chemical's molecular formula is C17H17N3S and molecular weight is 295.402. What's more, its IUPAC name is 6-Piperazin-1-ylbenzo[b][1,4]benzothiazepine. It should be stored in airtight containers and placed in a dry, cool place. In addition, you should keep it far away from oxidant.

Physical properties about Dibenzo[b,f][1,4]thiazepine,11-(1-piperazinyl)- are: (1)ACD/LogP: 2.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 1.64; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 7.88; (6)ACD/KOC (pH 5.5): 1.93; (7)ACD/KOC (pH 7.4): 109.69; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 44.14 Å2; (12)Index of Refraction: 1.708; (13)Molar Refractivity: 88.57 cm3; (14)Molar Volume: 226.9 cm3; (15)Polarizability: 35.11×10-24 cm3; (16)Surface Tension: 53.8 dyne/cm; (17)Density: 1.3 g/cm3; (18)Flash Point: 235.2 °C; (19)Enthalpy of Vaporization: 72.68 kJ/mol; (20)Boiling Point: 465.2 °C at 760 mmHg; (21)Vapour Pressure: 7.83E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N\1=C(\c3c(Sc2c/1cccc2)cccc3)N4CCNCC4
(2) InChI: InChI=1/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2
(3) InChIKey: JLOAJISUHPIQOX-UHFFFAOYAT

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