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+).