10-{3-[4-(2H3)methylpiperazin-1-yl]propyl}-2-(trifluoromethyl)-10H-phenothiazine

• ChemBase ID: 178823
• Molecular Formular: C21H24F3N3S
• Molecular Mass: 407.4955696
• Monoisotopic Mass: 407.16430344
• SMILES: c1ccc2c(c1)N(c1c(S2)ccc(c1)C(F)(F)F)CCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F
• InChI: InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3
• InChIKey: ZEWQUBUPAILYHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-{3-[4-(^2H₃)methylpiperazin-1-yl]propyl}-2-(trifluoromethyl)-10H-phenothiazine
• IUPAC Traditional name: 10-{3-[4-(^2H₃)methylpiperazin-1-yl]propyl}-2-(trifluoromethyl)phenothiazine
• Synonyms: 10-[3-[4-(Methyl-d3)-1-piperazinyl]propyl]-2-(trifluoromethyl)-10H-phenothiazine Dihydrochloride; Triftazin-d3; Triphthasine-d3; Eskazinyl-d3; Eskazine-d3; Modalina-d3; Stelazine-d3; Trifluoperazine-d3 Dihydrochloride

Database IDs

• PubChem SID: 164234733
• PubChem CID: 45040613

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8602431
• LogD (pH = 7.4): 3.6257002
• Log P: 4.655924
• Molar Refractivity: 110.9753 cm^3
• Polarizability: 41.350826 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Pale Yellow Solid
• Melting Point: 212-215°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - T779202

Antipsychotic.

REFERENCES

• Flanagan, T.L., et al.: J. Pharm. Sci., 51, 996 (1962)
• Post., A., et al.: Anal. Profiles Drug Subs., 9, 543 (1980)