9-{1-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-2-(trifluoromethyl)-9H-thioxanthen-9-ol

• ChemBase ID: 167482
• Molecular Formular: C23H27F3N2O3S
• Molecular Mass: 468.5322896
• Monoisotopic Mass: 468.16944839
• SMILES: c1cccc2c1C(c1c(S2)ccc(c1)C(F)(F)F)(C(CCN1CCN(CC1)CCO)O)O
• Canonical SMILES: OCCN1CCN(CC1)CCC(C1(O)c2ccccc2Sc2c1cc(cc2)C(F)(F)F)O
• InChI: InChI=1S/C23H27F3N2O3S/c24-23(25,26)16-5-6-20-18(15-16)22(31,17-3-1-2-4-19(17)32-20)21(30)7-8-27-9-11-28(12-10-27)13-14-29/h1-6,15,21,29-31H,7-14H2
• InChIKey: NIVQXGUDAHYXFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{1-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-2-(trifluoromethyl)-9H-thioxanthen-9-ol
• IUPAC Traditional name: 9-{1-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-2-(trifluoromethyl)thioxanthen-9-ol
• Synonyms: 4-[3-Hydroxy-3-[9-hydroxy-2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl]-1-piperazineethanol; 2-Trifluoromethyl-9-[1-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-9H-thioxanthen-9-ol; Dihydroxy Flupentixol (Mixture of Diastereomers)

Database IDs

• PubChem SID: 162261615
• PubChem CID: 71316109

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.12798648
• LogD (pH = 7.4): 1.6462029
• Log P: 2.4738243
• Molar Refractivity: 121.0365 cm^3
• Polarizability: 45.82507 Å^3
• Polar Surface Area: 67.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.173605

DETAILS

Toronto Research Chemicals - D446525

Dihydroxy Flupentixol is an impurity of Flupentixol (F598050).