{3-[(9Z)-2-chloro-9H-thioxanthen-9-ylidene]propyl}dimethylamine hydrochloride

• ChemBase ID: 132847
• Molecular Formular: C18H19Cl2NS
• Molecular Mass: 352.32116
• Monoisotopic Mass: 351.06152597
• SMILES: CN(C)CC/C=C\1/c2ccccc2Sc2c1cc(cc2)Cl.Cl
• Canonical SMILES: CN(CC/C=C\1/c2ccccc2Sc2c1cc(Cl)cc2)C.Cl
• InChI: InChI=1S/C18H18ClNS.ClH/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18;/h3-4,6-10,12H,5,11H2,1-2H3;1H/b14-7-
• InChIKey: YWKRLOSRDGPEJR-KIUKIJHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(9Z)-2-chloro-9H-thioxanthen-9-ylidene]propyl}dimethylamine hydrochloride
• IUPAC Traditional name: chlorprothixene hydrochloride
• Synonyms: 2-Chloro-9-(3-dimethylaminopropylidene)thioxanthene hydrochloride; Chlorprothixene hydrochloride

Database IDs

• CAS Number: 6469-93-8
• EC Number: 229-289-3
• MDL Number: MFCD01941605
• PubChem SID: 162227124; 24278300
• PubChem CID: 5282478

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6342329
• LogD (pH = 7.4): 2.7336698
• Log P: 5.065966
• Molar Refractivity: 104.6579 cm^3
• Polarizability: 36.52356 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: XO0610000
• 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
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... DRD2(1813)

DETAILS

Sigma Aldrich - C1671

Biochem/physiol Actions
D2 dopamine receptor antagonist; blocks a subset of GABAA receptors in rat cortex that is also blocked by clozapine; thioxanthine antipsychotic.