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

• ChemBase ID: 121875
• Molecular Formular: C21H26Cl2F3N3S
• Molecular Mass: 480.4174496
• Monoisotopic Mass: 479.11765887
• SMILES: N1(c2c(Sc3c1cccc3)ccc(C(F)(F)F)c2)CCCN1CCN(CC1)C.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F.Cl.Cl
• InChI: InChI=1S/C21H24F3N3S.2ClH/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;2*1H
• InChIKey: BXDAOUXDMHXPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride
• IUPAC Traditional name: trifluoperazine dihydrochloride
• Synonyms: 10-(3-(4-methylpiperazin-1-yl)propyl)-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride; 10-[3-(4-Methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride; Trifluoperazine dihydrochloride; 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride; Trifluoperazine 2HCl; Trifluoperazine hydrochloride; 三氟拉嗪 二盐酸盐; 10-[3-(4-甲基哌嗪-1-基)丙基]-2-(三氟甲基)-10H-吩噻嗪 二盐酸盐; 三氟拉嗪 二盐酸盐; 三氟拉嗪 盐酸盐

Database IDs

• CAS Number: 440-17-5
• EC Number: 207-123-0
• MDL Number: MFCD00012656
• Beilstein Number: 3820024
• PubChem SID: 162216228; 24277943; 24900344
• PubChem CID: 66064

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

• Apperance: white powder
• Melting Point: 240-243 °C; 243 °C (dec.)(lit.)
• Hydrophobicity(logP): 4.692

Safety Information

• RTECS: SP1750000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C; 2-8°C

Pharmacology Properties

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

Product Information

• Purity: ≥98.0% (AT); ≥99%; 95%; 98%
• Salt Data: 2 HCl; 2HCl
• Suitability: meets USP testing specifications
• Empirical Formula (Hill Notation): C21H24F3N3S · 2HCl

DETAILS

Sigma Aldrich - T8516

包装
5, 10 g in glass bottle
Biochem/physiol Actions
Phenothiazine antipsychotic; D2 dopamine receptor antagonist; inhibits calmodulin-dependent stimulation of 3′:5′-cyclic nucleotide phosphodiesterase; inhibits cAMP-gated cation channels.

Sigma Aldrich - 91665

Other Notes
Calmodulin inhibitor1,2