Name: ETHANOL, 2-[2-[4-(5-OXIDODIBENZO[B,F][1,4]THIAZEPIN-11-YL)-1-PIPERAZINYL]ETHOXY]-
SKU: 329216-63-9

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Basic Information

Molecular Structure:
CAS No.:	329216-63-9
Name:	ETHANOL, 2-[2-[4-(5-OXIDODIBENZO[B,F][1,4]THIAZEPIN-11-YL)-1-PIPERAZINYL]ETHOXY]-
Article Data:	3

Formula:	C₂₁H₂₅N₃O₃S
Molecular Weight:	399.514
Synonyms:	Quetiapinesulfoxide;
Density:	1.35 g/cm³
Melting Point:	~48 °C
Boiling Point:	611.3 °C at 760 mmHg
Flash Point:	323.5 °C
Appearance:	pale yellow solid
PSA:	84.58000
LogP:	2.04860

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Specification

The Ethanol,2-[2-[4-(5-oxidodibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethoxy]-, with the CAS registry number 329216-63-9, is also known as Quetiapinesulfoxide. It belongs to the product categories of Various Metabolites and Impurities; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. This chemical's molecular formula is C₂₁H₂₅N₃O₃S and molecular weight is 399.51. What's more, its systematic name is 2-{2-[4-(5-Oxidodibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl]ethoxy}ethanol. It is pale yellow solid.

Physical properties about Ethanol,2-[2-[4-(5-oxidodibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethoxy]-: (1)ACD/LogP: -0.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.9; (4)ACD/LogD (pH 7.4): -0.52; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.13; (8)ACD/KOC (pH 7.4): 12.3; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 73.58 Å²; (13)Index of Refraction: 1.675; (14)Molar Refractivity: 111.11 cm³; (15)Molar Volume: 295.6 cm³; (16)Surface Tension: 60.4 dyne/cm; (17)Density: 1.35 g/cm³; (18)Flash Point: 323.5 °C; (19)Enthalpy of Vaporization: 95.43 kJ/mol; (20)Boiling Point: 611.3 °C at 760 mmHg; (21)Vapour Pressure: 8.48E-16 mmHg at 25 °C; (22)Melting point: ~48 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S3c1ccccc1\C(=N/c2c3cccc2)N4CCN(CCOCCO)CC4
(2) InChI: InChI=1/C21H25N3O3S/c25-14-16-27-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)28(26)20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
(3) InChIKey: FXJNLPUSSHEDON-UHFFFAOYAK