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61869-08-7

61869-08-7 structural image
Product Name: Paroxetine
Formula: C19H20FNO3
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
Boiling Point 451.7±45.0
Melting Point 120-138
Solubility 5.4 mg/mL
LogP 2.53
Dissociation Constants 9.51
Collision Cross Section 183.2 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)]
Other Experimental Properties Crystals; melting point: 129-131 °C; solubility in water: 5.4 mg/mL /Paroxetine hydrochloride hemihydrate/

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H302:Acute toxicity,oral
H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

COMPUTED DESCRIPTORS

Molecular Weight 329.4 g/mol
XLogP3 3.5
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 5
Rotatable Bond Count 4
Exact Mass 329.14272166 g/mol
Monoisotopic Mass 329.14272166 g/mol
Topological Polar Surface Area 39.7 Ų
Heavy Atom Count 24
Formal Charge 0
Complexity 402
Isotope Atom Count 0
Defined Atom Stereocenter Count 2
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Paroxetine is a benzodioxole that consists of piperidine bearing 1,3-benzodioxol-5-yloxy)methyl and 4-fluorophenyl substituents at positions 3 and 4 respectively; the (3S,4R)-diastereomer. Highly potent and selective 5-HT uptake inhibitor that binds with high affinity to the serotonin transporter (Ki = 0.05 nM). Ki values are 1.1, 350 and 1100 nM for inhibition of [3H]-5-HT, [3H]-l-NA and [3H]-DA uptake respectively. Displays minimal affinity for alpha1-, alpha2- or beta-adrenoceptors, 5-HT2A, 5-HT1A, D2 or H1 receptors at concentrations below 1000 nM, however displays weak affinity for muscarinic ACh receptors (Ki = 42 nM). Antidepressant and anxiolytic in vivo. It has a role as an antidepressant, an anxiolytic drug, a serotonin uptake inhibitor, a hepatotoxic agent and a P450 inhibitor. It is a member of piperidines, a member of benzodioxoles, an organofluorine compound and an aromatic ether. It is functionally related to a monofluorobenzene. It is a conjugate base of a paroxetinium(1+).

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