2-[4-[3-[2-(Trifluoromethyl)-9-thioxanthenylidene]propyl]-1-piperazinyl]ethanol
Basic information
- CAS
2709-56-0- Standard SMILES
OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1- InChIKey
NJMYODHXAKYRHW-UHFFFAOYSA-N- Molecular formula
- C23H25F3N2OS
- Average molar mass
- 434.5 g/mol
- Monoisotopic mass
- 434.16396908
Names & identifiers
- Preferred name
- 2-[4-[3-[2-(Trifluoromethyl)-9-thioxanthenylidene]propyl]-1-piperazinyl]ethanol
- IUPAC
- 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
- English name
- Flupentiol
- Molecular formula
- C23H25F3N2OS
- Molecular weight
- 434.52
Names & synonyms
Flupentiol2-[4-[3-[2-(trifluoromethyl)-9-thioxanthenylidene]propyl]-1-piperazinyl]ethanolPrestwick0_000340Prestwick1_000340SCHEMBL145726SPBio_002300orb1705077CHEMBL4743867SCHEMBL30596168NJMYODHXAKYRHW-UHFFFAOYSA-NMSK11374NS00076284
Show more names
flupenthixollc44n7009emergilfluanxolsiplarilsiplarolfluxanxolAids115423
Q27164953(ez)-2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol2-(4-{3-[2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl}piperazin-1-yl)ethan-1-ol(E)-2-(4-(3-(2-(trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)piperazin-1-yl)ethan-1-ol
Database identifiers
- CAS
2709-56-0- PubChem CID
- 17012
- DTXSID
DTXSID3058749- ChEMBL
CHEMBL4743867
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 52 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 591
Experimental & physicochemical properties
Human DrugsPharmaceuticals
Collision Cross Section199.4 Ų [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]
Physicochemical properties
- Boiling point
- 554.7 · 554.7±50.0 °C(Predicted)
- Density
- 1.2118 · 1.2118 (estimate)
- storage temp.
- -20 °C · -20°C
- solubility
- 2 O: · H2O: soluble
- form
- solid
- pka
- 7.8 · pKa 7.80 (Uncertain)
- color
- white or off-white
- InChI
- 1S/C23H25F3N2OS/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/b18-5-
- InChIKey
- NJMYODHXAKYRHW-DVZOWYKESA-N
- SMILES
- FC(F)(F)c1cc2c(cc1)Sc3c(cccc3)\C\2=C\CCN4CCN(CC4)CCO
- FDA UNII
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- rtecs
- TL9900000
- ridadr
- UN 2811 6.1/PG 3
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36/37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Central nervous system
- Hazard statements
- H302-H336
- Hazard Classifications
- Acute Tox. 4 OralSTOT SE 3
- Precautionary statements
- P261-P264-P270-P271-P301+P312+P330-P304+P340+P312
Chemistry & industry
Pharmacology
ATC CodeN05AF01
Uses & manufacturing
Use ClassificationPharmaceuticals
Applications
UsesFlupentixol for system suitability EP Reference standard, intended for use in laboratory tests only as specifically prescribed in the European Pharmacopoeia.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: A thioxanthene derivative having a trifluoromethyl substituent at the 2-position and a 3-(4-(2-hydroxyethyl)piperazin-1-yl)propylidene group at the 10-position with undefined double bond stereochemistry.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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