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

• ChemBase ID: 103956
• Molecular Formular: C23H27Cl2F3N2OS
• Molecular Mass: 507.4394896
• Monoisotopic Mass: 506.11732451
• SMILES: Cl.Cl.OCCN1CCN(CC/C=C/2\c3c(Sc4c2cc(cc4)C(F)(F)F)cccc3)CC1
• Canonical SMILES: OCCN1CCN(CC1)CC/C=C/1\c2ccccc2Sc2c1cc(cc2)C(F)(F)F.Cl.Cl
• InChI: InChI=1S/C23H25F3N2OS.2ClH/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29;;/h1-2,4-8,16,29H,3,9-15H2;2*1H
• InChIKey: IOVDQEIIMOZNNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{3-[2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl}piperazin-1-yl)ethan-1-ol dihydrochloride
• IUPAC Traditional name: flupenthixol dihydrochloride
• Synonyms: 4-[3-[2-Trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl]-1-piperazineethanol dihydrochloride; cis-(Z)-FLUPENTHIXOL

Database IDs

• CAS Number: 2413-38-9
• EC Number: 219-321-4
• PubChem SID: 162090735
• PubChem CID: 6506406

CALCULATED PROPERTIES

• Acid pKa: 15.593099
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.669585
• LogD (pH = 7.4): 3.4309251
• Log P: 4.4967875
• Molar Refractivity: 128.1692 cm^3
• Polarizability: 44.335587 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 233-234°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: XO0740000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:26-46-36/37/39

DETAILS

MP Biomedicals - 02153702

Dihydrochloride
A dopamine antagonist.