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| CAS No.: | 54910-89-3 |
|---|---|
| Name: | Fluoxetine |
| Molecular Structure: | |
|
|
|
| Formula: | C17H18F3NO |
| Molecular Weight: | 309.331 |
| Synonyms: | Fluoxetine (TN);Fluoxetine (USAN);(+/-)-N-Methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propylamine];Prozac;dl-3-(p-Trifluoromethylphenoxy)-N-methyl-3-phenylpropylamine;Pulvules;Fluval;3-(p-Trifluoromethylphenoxy)-N-methyl-3-phenylpropylamine;Benzenepropanamine, N-methyl-gamma-[4-(trifluoromethyl)phenoxy]-, (+/-)-; |
| EINECS: | 611-209-7 |
| Density: | 1.159 g/cm3 |
| Melting Point: | 158oC |
| Boiling Point: | 395.1 °C at 760 mmHg |
| Flash Point: | 192.8 °C |
| Solubility: | Insoluble in water |
| Hazard Symbols: |
 C, Xi
|
| Risk Codes: | R34; R36/37; R36/37/38 |
| PSA: | 21.26000 |
| LogP: | 4.82590 |
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Chemistry
Molecular Structure of Fluoxetine (CAS NO.491878-06-9):
IUPAC Name: N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
Empirical Formula: C17H18F3NO
Molecular Weight: 309.33
H bond acceptors: 2
H bond donors: 1
Freely Rotating Bonds: 6
Polar Surface Area: 12.47Å2
Index of Refraction: 1.51
Molar Refractivity of Fluoxetine (CAS NO.491878-06-9): 79.89 cm3
Molar Volume: 266.7 cm3
Surface Tension: 32.9 dyne/cm
Density: 1.159 g/cm3
Flash Point: 192.8 °C
Enthalpy of Vaporization: 64.52 kJ/mol
Boiling Point: 395.1 °C at 760 mmHg
Vapour Pressure: 1.88E-06 mmHg at 25°C
pKa/pKb: 3.95 (pKb)
Partition Coefficient: 3.749
Solubility in water: Insoluble
InChI
InChI=1/C17H18F3NO/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
Smiles
c1([C@@H](Oc2ccc(C(F)(F)F)cc2)CCNC)ccccc1
Classification Code of Fluoxetine (CAS NO.491878-06-9): Antidepressant; Antidepressive Agents; Antidepressive agents, second-generation; Central Nervous System Agents; Drug / Therapeutic Agent; Human Data; Neurotransmitter Agents; Neurotransmitter Uptake Inhibitors; Psychotropic Drugs; Reproductive Effect; Serotonin Agents; Serotonin uptake inhibitors
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| man | TDLo | oral | 17mg/kg (17mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | American Journal of Emergency Medicine. Vol. 16, Pg. 328, 1998. |
| man | TDLo | oral | 17mg/kg (17mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | American Journal of Emergency Medicine. Vol. 16, Pg. 328, 1998. |
| mouse | LD50 | intraperitoneal | 87500ug/kg (87.5mg/kg) | Drugs of the Future. Vol. 15, Pg. 1178, 1990. | |
| mouse | LD50 | oral | 464mg/kg (464mg/kg) | Drugs of the Future. Vol. 15, Pg. 1178, 1990. | |
| rat | LD50 | intraperitoneal | 121mg/kg (121mg/kg) | Drugs of the Future. Vol. 15, Pg. 1178, 1990. | |
| rat | LD50 | oral | 825mg/kg (825mg/kg) | Drugs of the Future. Vol. 15, Pg. 1178, 1990. | |
| women | TDLo | oral | 2mg/kg/5D-I (2mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Archives of Internal Medicine. Vol. 156, Pg. 681, 1996. |
| women | TDLo | oral | 16800ug/kg/6W (16.8mg/kg) | BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ANTIPSYCHOTIC | Archives of Internal Medicine. Vol. 156, Pg. 681, 1996. |
| women | TDLo | oral | 60mg/kg/21W-I (60mg/kg) | American Journal of Psychiatry. Vol. 153, Pg. 134, 1996. | |
| women | TDLo | oral | 72mg/kg/26W-I (72mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Journal of Clinical Pyschopharmacology. Vol. 10, Pg. 343, 1990. |
Specification
Fluoxetine , with CAS number of 491878-06-9, can be called (+) or (-)-N-Methyl-3-phenyl-3-((alpha,alpha,alpha-trifluoro-p-tolyl)oxy)propylamine ; (+) or (-)-N-Methyl-gamma-(4-(trifluoromethyl)phenoxy)benzenepropanamine ; (+-)-N-Methyl-3-phenyl-3-((alpha,alpha,alpha-trifluoro-p-tolyl)oxy)propylamine ; (+-)-N-Methyl-gamma-(4-(trifluoromethyl)phenoxy)benzenepropanamine ; Benzenepropamine, N-methyl-gamma-(4-(trifluoromethyl)phenoxy)-, (+-)- .