{3-[(9E)-2-chloro-9H-thioxanthen-9-ylidene]propyl}bis(2H3)methylamine hydrochloride

• ChemBase ID: 164707
• Molecular Formular: C18H19Cl2NS
• Molecular Mass: 352.32116
• Monoisotopic Mass: 351.06152597
• SMILES: c1ccc2c(c1)/C(=C\CCN(C)C)/c1c(S2)ccc(c1)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-FJUODKGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(9E)-2-chloro-9H-thioxanthen-9-ylidene]propyl}bis(^2H₃)methylamine hydrochloride
• IUPAC Traditional name: {3-[(9E)-2-chlorothioxanthen-9-ylidene]propyl}bis(^2H₃)methylamine hydrochloride
• Synonyms: (E)-2-Chloro-N,N-dimethyl-thioxanthene-Δ9,γ-propylamine-d6 Hydrochloride; trans-Chlorprothixene-d6 Hydrochloride; (E)-Chlorprothixene-d6 Hydrochloride; (3E/Z)-3-(2-Chloro-9H-thioxanthen-9-ylidene)-N,N-(dimethyl-d6)-1-propanamine Hydrochloride; cis/trans-Chlorprothixene-d6 Hydrochloride; (E/Z)-Chlorprothixene-d6 Hydrochloride(Mixture)

Database IDs

• CAS Number: 1246832-91-6
• PubChem SID: 162258842
• PubChem CID: 71314841

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

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Plae Yellow Solid; White Solid
• Melting Point: 80-90°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C424857

Antipsychotic.

Toronto Research Chemicals - C424853

Labelled cis/trans-Chlorprothixene (C424850). Antipsychotic.

REFERENCES

• Bagli, M., et al.: Arzneim.-Forsch., 46, 247 (1973)
• Rudy, B.C., et al.: Anal. Profiles Drug Subs., 2, 63 (1973)
• Rudy, B.C., et al.: Anal. Profiles Drug Subs., 2, 63 (1973)
• Bagli, M., et al.: Arzneim.-Forsch., 46, 247 (1973)