(3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine hydrate hydrochloride

• ChemBase ID: 153900
• Molecular Formular: C19H23ClFNO4
• Molecular Mass: 383.8416232
• Monoisotopic Mass: 383.12996412
• SMILES: c1cc(ccc1[C@@H]1CCNC[C@H]1COc1ccc2c(c1)OCO2)F.O.Cl
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2c(c1)OCO2.O.Cl
• InChI: InChI=1S/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-;;/m0../s1
• InChIKey: QRQSGFFISBKLMZ-YHOFXEKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine hydrate hydrochloride
• IUPAC Traditional name: paroxetine hydrate hydrochloride
• Synonyms: (3S-trans)-3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine hydrochloride hemihydrate; Paroxetine hydrochloride hemihydrate

Database IDs

• CAS Number: 110429-35-1
• MDL Number: MFCD03658863
• PubChem SID: 162248039; 24278249
• PubChem CID: 9843029

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.055298023
• LogD (pH = 7.4): 0.82675153
• Log P: 3.1482487
• Molar Refractivity: 88.0237 cm^3
• Polarizability: 34.4942 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H20FNO3 · HCl · .5 H2O

DETAILS

Sigma Aldrich - P9623

Legal Information
Sold with the permission of GlaxoSmithKline
Biochem/physiol Actions
Paroxetine hydrochloride hemihydrate is one of the most potent and selective of the selective serotonin reuptake inhibitors (SSRI); antidepressant