CAS No.53772-83-1,Zuclopenthixol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	53772-83-1
Name:	Zuclopenthixol
Article Data:	2

Formula:	C₂₂H₂₅ClN₂OS
Molecular Weight:	400.972
Synonyms:	1-Piperazineethanol,4-[3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]-, (Z)-;(Z)-Clopenthixol;Clopixoldepo;Zuclopenthixol;cis-(Z)-Clopenthixol;cis-Clopenthixol;a-Clopenthixol;
EINECS:	258-758-5
Density:	1.289 g/cm³
Melting Point:	56-60°C
Boiling Point:	577.4 °C at 760 mmHg
Flash Point:	303 °C
PSA:	52.01000
LogP:	4.11210

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Specification

The 1-Piperazineethanol,4-[(3Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]-, with the CAS registry number 53772-83-1, is also known as (Z)-4-(3-(2-Chlorothioxanthen-9-ylidene)propyl)-1-piperazineethanol. Its EINECS registry number is 258-758-5. This chemical's molecular formula is C₂₂H₂₅ClN₂OS and molecular weight is 400.137612. Its IUPAC name is called 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol.

Physical properties of 1-Piperazineethanol,4-[(3Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]-: (1)ACD/LogP: 5.14; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.89; (4)ACD/LogD (pH 7.4): 5.06; (5)ACD/BCF (pH 5.5): 267.27; (6)ACD/BCF (pH 7.4): 3932.07; (7)ACD/KOC (pH 5.5): 837.49; (8)ACD/KOC (pH 7.4): 12321.33; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.675; (13)Molar Refractivity: 116.82 cm³; (14)Molar Volume: 310.8 cm³; (15)Surface Tension: 58.1 dyne/cm; (16)Density: 1.289 g/cm³; (17)Flash Point: 303 °C; (18)Enthalpy of Vaporization: 90.93 kJ/mol; (19)Boiling Point: 577.4 °C at 760 mmHg; (20)Vapour Pressure: 3.56E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO
(2)Isomeric SMILES: C1CN(CCN1CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO
(3)InChI: InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-
(4)InChIKey: WFPIAZLQTJBIFN-DVZOWYKESA-N