CID 11279423

Base Information

• Chemical Name: CID 11279423
• CAS No.: 114247-06-2
• Molecular Formula: C17H18 F3 N O . Cl H
• Molecular Weight: 345.792
• Mol file: 114247-06-2.mol

Synonyms:GIYXAJPCNFJEHY-NTISSMGPSA-N;CID 11279423

Chemical Property of CID 11279423

Chemical Property:

• Vapor Pressure: 1.88E-06mmHg at 25°C
• Melting Point: 140-142°C
• Boiling Point: 395.1°C at 760 mmHg
• Flash Point: 192.8°C
• PSA: 21.26000
• LogP: 5.62790
• Storage Temp.: Hygroscopic, Refrigerator, Under Inert Atmosphere
• Solubility.: H2O: 18 mg/mL, soluble
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 345.1107264
• Heavy Atom Count: 23
• Complexity: 308

Purity/Quality:

98%,99%, ^*data from raw suppliers

S-(+)-Fluoxetine hydrochloride ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn,N
• Statements: 22-50/53
• Safety Statements: 36/37-60-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C[NH2+]CCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.[Cl-]
• Isomeric SMILES: C[NH2+]CC[C@@H](C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.[Cl-]
• Uses: A selective serotonin reuptake inhibitor (SSRI).S-(+)-Fluoxetine hydrochloride is used as an antidepressant.

Technology Process of CID 11279423

There total 35 articles about CID 11279423 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 93.0%

-(-)-1-chloro-3-phenyl-3-<4-(trifluoromethyl)phenoxy>propane (114446-51-4) + methylamine (74-89-5) → -(+)-fluoxetine hydrochloride (114247-06-2)

Guidance literature:

In ethanol; water; at 130 ℃; for 3h;

DOI:10.1021/jo00248a005

Reference yield: 90.0%

(S)-N-methyl-3-amino-1-phenyl-1-propanol (114133-37-8) + 4-chlorobenzotrifluoride (98-56-6) → (S)-fluoxetine hydrochloride (114247-06-2)

Guidance literature:

(S)-N-methyl-3-amino-1-phenyl-1-propanol; With sodium hydride; In dimethyl sulfoxide; at 70 ℃; for 0.5h;

4-chlorobenzotrifluoride; In dimethyl sulfoxide; at 90 ℃; for 2h;

DOI:10.1039/b505943g

Reference yield: 80.0%

(S)-fluoxetine (100568-02-3) → (S)-fluoxetine hydrochloride (114247-06-2)

Guidance literature:

With hydrogenchloride; In diethyl ether;

DOI:10.1016/S0040-4020(01)89866-5

upstream raw materials:

(S)-fluoxetine

(S)-N-methyl-3-amino-1-phenyl-1-propanol

4-chlorobenzotrifluoride

methylamine

Refernces

• 1、 Ali, Iliyas Sayyed,Sudalai, Arumugam. "Pd-catalyzed kinetic resolution of benzylic alcohols: A practical synthesis of (R)-tomoxetine and (S)-fluoxetine hydrochlorides". . p. 5435 - 5436. Retrieved 2007/10/03.
• 2、 Miles, William H,Fialcowitz, Elizabeth J,Scott Halstead. "Enantioselective synthesis of (S)- and (R)-fluoxetine hydrochloride". . p. 9925 - 9929. Retrieved 2007/10/03.