CAS No.64006-44-6,Paroxetine maleate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	64006-44-6
Name:	Paroxetine maleate
Article Data:	1

Formula:	C₁₉H₂₀NO₃F^.C₄H₄O₄
Molecular Weight:	445.444
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;
EINECS:	200-659-6
Density:	1.213 g/cm³
Melting Point:	136-138°C
Boiling Point:	451.7 °C at 760 mmHg
Flash Point:	227 °C
Solubility:	DMSO: ~12 mg/mL in water
Appearance:	white solid
Hazard Symbols:	Xn
Risk Codes:	22-36/37/38
Safety:	26-36
PSA:	114.32000
LogP:	3.36710

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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.