2-[2-(4-{3-[(9Z)-2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl}piperazin-1-yl)(2H4)ethoxy]ethan-1-ol

• ChemBase ID: 170562
• Molecular Formular: C25H29F3N2O2S
• Molecular Mass: 478.5701696
• Monoisotopic Mass: 478.19018384
• SMILES: c1cccc2c1/C(=C/CCN1CCN(CC1)CCOCCO)/c1c(S2)ccc(c1)C(F)(F)F
• Canonical SMILES: OCCOCCN1CCN(CC1)CC/C=C\1/c2ccccc2Sc2c1cc(cc2)C(F)(F)F
• InChI: InChI=1S/C25H29F3N2O2S/c26-25(27,28)19-7-8-24-22(18-19)20(21-4-1-2-6-23(21)33-24)5-3-9-29-10-12-30(13-11-29)14-16-32-17-15-31/h1-2,4-8,18,31H,3,9-17H2/b20-5-
• InChIKey: KZLMZAAAQRUNKZ-SDPNRITHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-{3-[(9Z)-2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl}piperazin-1-yl)(^2H₄)ethoxy]ethan-1-ol
• IUPAC Traditional name: 2-[2-(4-{3-[(9Z)-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl}piperazin-1-yl)(^2H₄)ethoxy]ethanol
• Synonyms: 2-[2-[4-[3-[2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl]-1-piperazinyl]ethoxy]ethanol-d4 Dihydrochloride; Flupentixol EP Impurity D-d4; 2-[2-[4-[3-[2-(Trifluoromethyl)thioxanthen-9-ylidene]propyl]-1-piperazinyl]ethoxy]ethanol-d4 Dihydrochloride; NSC 104272-d4; O-(2-Hydroxyethyl) Flupentixol-d4 Dihydrochloride

Database IDs

• CAS Number: 1535-17-7
• PubChem SID: 164226472
• PubChem CID: 71749037

CALCULATED PROPERTIES

• Acid pKa: 15.121228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6868936
• LogD (pH = 7.4): 3.455996
• Log P: 4.4498124
• Molar Refractivity: 139.2127 cm^3
• Polarizability: 48.72483 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H942137

Labelled analogue of O-(2-Hydroxyethyl) Flupentixol, an impurity of the neuroleptic agent Flupentixol (F597980).