Basic information
- CAS
110429-35-1- Standard SMILES
Cl.Cl.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1.O- InChIKey
MQZOATSIFWSKKT-OASXIEIISA-N- Molecular formula
- C38H44Cl2F2N2O7
- Average molar mass
- 749.7 g/mol
- Monoisotopic mass
- 748.2493635
Overview
See also: Paroxetine Hydrochloride (related); Paroxetine (annotation moved to); Paroxetine Mesylate (annotation moved to).
Names & identifiers
- Preferred name
- Paroxetine Hydrochloride Hemihydrate
- IUPAC
- bis((3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride
- English name
- PAROXETINE-D4 HCL
- Molecular formula
- C19H23ClFNO4
- Molecular weight
- 383.84
Names & synonyms
Paroxetine hydrochloride hemihydrate110429-35-1Paroxetine hydrochloride hydrateDTXSID101017095Aeopax(3s-trans)-3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine hydrochloride HemihydrateRefChem:858693DTXCID701476223Paroxetine Hydrochloride, Hemihydrate(3S,4R)-3-((1,3-Benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine monohydrochloride hemihydratePaxil(3S,4R)-3-((Benzo[d][1,3]dioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine hydrochloride hemihydrate
Show more names
Paroxetine-D4 hydrochloridePiperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-, hydrochloride, hydrate (2:1), (3S-trans)-PAROXETINE-D4 HCLBRL29060A hemihydratePAROXETINE-D4 HCL USP/EP/BPPAROXETINE HYDROCHLORIDE 1/2H2OParoxetine hydrochloride 98~102%
Paroxetine HCl hydrateSeroxatMFCD23843784(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydrate;dihydrochloridePAROXETINE HCL HEMIHYDRATEParoxetine.HCl.hemihydrate(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-ium;chlorideC38H44Cl2F2N2O7
Properties
Computed structural properties
- Topological polar surface area
- 80.4 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 8
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 402
Physicochemical properties
- Melting point
- 121 · 121-131 C
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- Slightly soluble in water, freely soluble in methanol, sparingly soluble in ethanol (96 per cent) and in methylene chloride.
- form
- powder
- color
- white
- λmax
- 292 nm · 292nm(H2O)(lit.)
- Merck
- 14 · 14,7043
- InChI
- InChI=1/C19H20FNO3.ClH.H2O/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;1H;1H2/t14-,17-;;/s3
- InChIKey
- QRQSGFFISBKLMZ-BGBHMREKNA-N
- SMILES
- C([C@@H]1CNCC[C@H]1C1C=CC(F)=CC=1)OC1C=CC2OCOC=2C=1.Cl.O |&1:1,6,r|
- CAS DataBase Reference
- 110429 · 110429-35-1
- FDA UNII
- 2 ELS050D8 · X2ELS050D8
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07,GHS09
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (98.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 53 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (98.1%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- TM4569320
- ridadr
- UN 3077 9 / PGIII
- hs_code
- 29349990
- risk_code
- 11-34-36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- F,C,Xn
- safety_code
- 16-26-36/37/39-45-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H317-H319-H411
Chemistry & industry
Pharmacology
FDA Pharmacological Classification
PAROXETINE HYDROCHLORIDE HEMIHYDRATE
Serotonin Uptake Inhibitors [MoA]; Serotonin Reuptake Inhibitor [EPC]
MeSH Pharmacological Classification
A structurally and mechanistically diverse group of drugs that are not tricyclics or monoamine oxidase inhibitors. The most clinically important appear to act selectively on serotonergic systems, especially by inhibiting serotonin reuptake.
Compounds that specifically inhibit the reuptake of serotonin in the brain.
Drugs and compounds which inhibit or antagonize the biosynthesis or actions of CYTOCHROME P-450 CYP2D6.
Applications
UsesParoxetine Hydrochloride, is a selective serotonin reuptake inhibitor (SSRI) antidepressant used to treat depression, panic attacks, obsessive-compulsive disorder (OCD), anxiety disorders, post-traumatic stress disorder, and a severe form of premenstrual syndrome (premenstrual dysphoric disorder).
UsesAntidepressant;5-HT uptake inhibitor
UsesParoxetine hydrochloride hemihydrate has been used: as an antidepressant to study its effects on neural stem cells (NSCs) from embryonic rat hippocampus in vitro; as a CYP 2D6 inhibitor to study its effects on the in vitroproduction by human recombinant CYP 2D6 of the phenolic metabolites; as an antidepressant to study its effects on the expression of pituitary adenylate cyclase activating polypeptide (PACAP), its receptors and brain-derived neurotrophic factor (BDNF) in rat primary hippocampal neurons
General DescriptionPharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…