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Paroxetine maleate (64006-44-6)

Identification
Name:Paroxetine maleate
Synonyms:GF 74;Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-, trans-(-)-, (Z)-2-butenedioate;(3R,4R)-3-(benzo[1,3]dioxol-5-yloxymethyl)-4-(4-fluorophenyl)-3,4,5,6-tetrahydro-2H-pyridine;(3S,4R)-3-(benzo[1,3]dioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine; but-2-enedioic acid;Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-, (3S,4R)-, (2Z)-2-butenedioate;FG 7051 maleate;trans-(-)-3-((1,3-Benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine maleate;(-)-alpha-4-(4-Fluorophenyl)-3-(1,3-benzdioxolyl-(3))-oxymethyl piperidine maleate;61869-08-7;Parecoxib;
CAS:64006-44-6
Molecular Formula: C19H20NO3F.C4H4O4
Molecular Weight: 329.365403
InChI: InChI=1S/C19H20FNO3/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/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
Molecular Structure: (C19H20NO3F.C4H4O4) GF 74;Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-, trans-(-)-, (Z)-2-butened...
Properties
Transport:3249
Melting Point: 136-138 ºC
Density:1.213 g/cm3
Water Solubility:DMSO: ~12 mg/mL in water
Solubility:DMSO: ~12 mg/mL in water
Appearance:white solid
Specification:

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.

Packinggroup: III
Biological Activity: Highly potent and selective 5-HT uptake inhibitor that binds with high affinity to the serotonin transporter (K i = 0.05 nM). K i values are 1.1, 350 and 1100 nM for inhibition of [ 3 H]-5-HT, [ 3 H]-l-NA and [ 3 H]-DA uptake respectively. Displays minimal affinity for a 1 -, a 2 - or b-adrenoceptors, 5-HT 2A , 5-HT 1A , D 2 or H 1 receptors at concentrations below 1000 nM, however displays weak affinity for muscarinic ACh receptors (K i = 42 nM). Antidepressant and anxiolytic in vivo .
Storage Temperature: Store at RT
Color: white
Safety Data
Hazard Symbols Xn: Harmful