methyl({3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl})amine hydrochloride

• ChemBase ID: 44455
• Molecular Formular: C17H19ClF3NO
• Molecular Mass: 345.7870696
• Monoisotopic Mass: 345.11072657
• SMILES: C(NC)CC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1.Cl
• Canonical SMILES: CNCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C17H18F3NO.ClH/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;/h2-10,16,21H,11-12H2,1H3;1H
• InChIKey: GIYXAJPCNFJEHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl})amine hydrochloride
• IUPAC Traditional name: fluoxetine hydrochloride
• Synonyms: N-Methyl-γ-[4-(trifluoromethyl)phenoxy]benzenepropanamine Hydrochloride; (+/-)-N-Methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propylamine Hydrochloride; Adofen; Affectine; Alzac 20; Ansilan; Deproxin; Digassim; Zepax; Fluoxetine hydrochloride; Prozac®; (±)-N-Methyl-γ-[4-(trifluoromethyl)phenoxy]benzenepropanamine hydrochloride; LY-110,140 hydrochloride; Fluoxetine hydrochloride; Prozac; Sarafem; (±)-N-甲基-γ-[4-(三氟甲基)苯氧基]苯基丙胺 盐酸盐; LY-110,140 盐酸盐; 氟西汀 盐酸盐

Database IDs

• CAS Number: 59333-67-4; 56296-78-7
• EC Number: 260-101-2
• MDL Number: MFCD00214288
• PubChem SID: 162049218; 24860775; 24278096
• PubChem CID: 62857

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.967355
• LogD (pH = 7.4): 1.8271408
• Log P: 4.1732197
• Molar Refractivity: 80.3675 cm^3
• Polarizability: 30.439018 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Acetonitrile; Chloroform; DMSO; DMSO: >5 mg/mL; H2O: soluble4 mg/mL; Methanol; Water
• Apperance: white solid; White to Off-White Solid
• Melting Point: 158-159°C

Safety Information

• Storage Condition: -20°C; -20°C Freezer
• Storage Warning: IRRITANT
• RTECS: UI4050000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41-50
• Safety Statements: 26-39-61
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Pharmacology Properties

• Target: SSR
• Gene Information: human ... HTR1A(3350), HTR1B(3351), HTR1D(3352), HTR1E(3354), HTR1F(3355), HTR2A(3356), HTR2B(3357), HTR2C(3358), HTR3A(3359), HTR3B(9177), HTR3C(170572), HTR3D(200909), HTR3E(285242), HTR4(3360), HTR5A(3361), HTR5B(645694), HTR6(3362), HTR7(3363)

Product Information

• Purity: >95%
• Grade: VETRANAL™, analytical standard
• Salt Data: Hydrochloride
• Empirical Formula (Hill Notation): C17H18F3NO · HCl

DETAILS

Selleck Chemicals - S1333

Research Area: Neurological Disease
Biological Activity:
Fluoxetine  HCl  is an antidepressant of the selective serotonin reuptake inhibitor (SSRI) class. Fluoxetine  HCl is used to the treatment of major depression (including pediatric depression), obsessive-compulsive disorder (in both adult and pediatric populations), bulimia nervosa, panic disorder and premenstrual dysphoric disorder. [1]

Sigma Aldrich - F132

Biochem/physiol Actions
Selective serotonin reuptake inhibitor; antidepressant.
Legal Information
Sold under license from Eli Lilly and Company.
Prozac is a registered trademark of Eli Lilly and Co.

Sigma Aldrich - 34012

Biochem/physiol Actions
Selective serotonin reuptake inhibitor; antidepressant.
Legal Information
Sold under license from Eli Lilly and Company.
Prozac is a registered trademark of Eli Lilly and Co.
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - F597100

A selective serotonin reuptake inhibitor (SSRI). Used as an antidepressant.

REFERENCES

• http://en.wikipedia.org/wiki/Fluoxetine
• Wong, D.T., et al.: Life Sci., 15, 471 (1974)
• Goldstein, D.J., et al.: Br. J. Psychiat., 166, 660 (1974)
• Ni, Y.G., et al.: Proc. Nat. Acad. Sci. USA, 94, 2036 (1997)