Chemical Properties of Thiopropazate (CAS 84-06-0)

InChI

InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3

InChI Key

AIUHRQHVWSUTGJ-UHFFFAOYSA-N

Formula

C23H28ClN3O2S

SMILES

CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1

Molecular Weight¹

446.00

CAS

84-06-0

Other Names

• 1-Piperazineethanol, 4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-, acetate (ester)
• 1-Piperazineethanol, 4-[3-(2-chlorophenothiazin-10-yl)propyl]-, acetate (ester)
• Dartal
• Dartalan
• Perphenazine acetate
• Thiopropazat
• 1-Piperazineethanol, 4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-, acetate
• 1-Piperazineethanol, 4-(3-(2-chlorophenothiazin-10-yl)propyl)-, acetate
• 4-(3-(2-Chlorophenothiazin-10-yl)propyl)-1-piperazineethanol acetate
• 1-(2-Acetoxyethyl)-4-[3-(2-chloro-10-phenothiazinyl)propyl]piperazine
• 10-[3-[4-(2-Acetoxyethyl)-1-piperazinyl]propyl]-2-chlorophenothiazine
• 2-Chloro-10-[3-[1-(2-acetoxyethyl)-4-piperazinyl]propyl]phenothiazine
• N-(«beta»-Acetoxyethyl)-N'-(«gamma»-(2'-chloro-10'-phenothiazinyl)propyl)piperazine
• Perphenazine, monoacetylated

• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
IE	7.31 ± 0.14	eV	NIST
log10WS	-4.73		Relay (1.0) Calculated Property
logPoct/wat	4.513		Crippen Calculated Property
McVol	331.660	ml/mol	McGowan Calculated Property
Inp	[3465.00; 3480.00]
Inp	3465.00		NIST
Inp	3468.00		NIST
Inp	3480.00		NIST
Inp	3468.00		NIST
Inp	3465.00		NIST
Inp	3480.00		NIST
Tfus	367.48	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to Thiopropazate.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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