The Paroxetine maleate, with the cas registry number of 64006-44-6, is also known as (3S,4R)-3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-piperidine maleate and Paroxetine maleate. This chemical's classification code is drug/therapeutic agent and human data. Its IUPAC name and systematic name are the same which is called (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine; But-2-enedioic acid. This chemical is white solid.
Physical properties about this chemical are: (1)ACD/LogP: 3.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.78; (4)ACD/LogD (pH 7.4): 0.39; (5)#H bond acceptors: 8; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 6; (8)Polar Surface Area: 114.32 Å2; (9)Flash Point: 343.7 °C; (10)Melting Point: 136-138 °C; (11)Enthalpy of Vaporization: 99.95 kJ/mol; (12)Boiling Point: 644.7 °C at 760 mmHg; (13)Vapour Pressure: 1.68E-17 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is harmful if swallowed. What's more, it irritates to eyes, respiratory system and skin. In case of contact with eyes, you should immediately rinse with plenty of water and seek medical advice. Whenever you contact this chemical, please wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4.C(=CC(=O)O)C(=O)O;
(2)Isomeric SMILES: C1CNC[C@H](C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4.C(=C\C(=O)O)\C(=O)O;
(3)InChI: InChI=1S/C19H20FNO3.C4H4O4/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-
22-16-5-6-18-19(9-16)24-12-23-18;5-3(6)1-2-4(7)8/h1-6,9,14,17,21H,7-8,
10-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,17?;/m0./s1;
(4)InChIKey: AEIUZSKXSWGSRU-RKUWQGJHSA-N.
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
man | TDLo | oral | 6700ug/kg (6.7mg/kg) | BEHAVIORAL: EXCITEMENT | American Journal of Emergency Medicine. Vol. 11, Pg. 682, 1993. |
mouse | LD50 | oral | 500mg/kg (500mg/kg) | United States Patent Document. Vol. #4007196, | |
mouse | LD50 | subcutaneous | 845mg/kg (845mg/kg) | "Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals", 11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989Vol. 11, Pg. 1114, 1989. |
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