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

• ChemBase ID: 132638
• Molecular Formular: C23H27Cl2F3N2OS
• Molecular Mass: 507.4394896
• Monoisotopic Mass: 506.11732451
• SMILES: c1ccc2c(c1)/C(=C/CCN1CCN(CC1)CCO)/c1cc(ccc1S2)C(F)(F)F.Cl.Cl
• 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/b18-5-
• InChIKey: IOVDQEIIMOZNNA-MHKBYHAFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51529-01-2
• MDL Number: MFCD00069278
• PubChem SID: 162226915; 24278812
• PubChem CID: 5282483

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

• Solubility: H2O: soluble
• Apperance: white to off-white solid

Safety Information

• RTECS: TL9900000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22
• Safety Statements: 36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Pharmacology Properties

• Gene Information: human ... DRD1(1812), DRD2(1813), DRD3(1814), DRD4(1815), DRD5(1816)

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - F114

Biochem/physiol Actions
Antipsychotic; neuroleptic agent; dopamine receptor antagonist.
Legal Information
Sold with the permission of H. Lundbeck A/S.