2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethan-1-ol dihydrochloride

• ChemBase ID: 103958
• Molecular Formular: C22H28Cl2F3N3OS
• Molecular Mass: 510.4434296
• Monoisotopic Mass: 509.12822355
• SMILES: Cl.Cl.OCCN1CCN(CCCN2c3c(Sc4ccc(cc24)C(F)(F)F)cccc3)CC1
• Canonical SMILES: OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F.Cl.Cl
• InChI: InChI=1S/C22H26F3N3OS.2ClH/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29;;/h1-2,4-7,16,29H,3,8-15H2;2*1H
• InChIKey: MBHNWCYEGXQEIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethan-1-ol dihydrochloride
• IUPAC Traditional name: fluphenazine dihydrochloride
• Synonyms: 4-[3-[2-(Trifluoromethyl)-10H-pheno-thiazin-10-yl]-1-piperazineethanol dihydrochloride; FLUPHENAZINE; 4-[3-[2-(Trifluoromethyl)-10H-phenothiazin-10-yl]propyl]-1-piperazineethanol dihydrochloride; Fluphenazine dihydrochloride; 氟非那嗪盐酸盐

Database IDs

• CAS Number: 146-56-5
• EC Number: 205-674-1
• MDL Number: MFCD00055212
• PubChem SID: 162091082; 24277916
• PubChem CID: 67356

CALCULATED PROPERTIES

• Acid pKa: 15.593098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3181694
• LogD (pH = 7.4): 3.0929255
• Log P: 3.9658215
• Molar Refractivity: 117.2676 cm^3
• Polarizability: 43.838596 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 224-237°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Hygroscopic
• RTECS: TL9800000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22; 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H360; H302
• GHS Precautionary statements: P201-P301 + P310-P308 + P313; P264-P270-P301+P312-P330-P501A
• RID/ADR: UN 2811 6.1/PG 3

Pharmacology Properties

• Gene Information: human ... DRD1(1812), DRD2(1813), HRH1(3269)

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02153706

Dihydrochloride
Crystalline

Sigma Aldrich - F4765

Biochem/physiol Actions
D1/D2 dopamine receptor antagonist; phenothiazine antipsychotic; H1 histamine receptor antagonist.