chempirical

Paroxetine hydrochloride hemihydrate

C19H23ClFNO4CAS 110429-35-1383.84 g/mol

Open in Covalent MOL file
HClFHNOOOH2O
AcetalAryl halideEtherSecondary amine

Properties

Molecular formula
C19H23ClFNO4
Molar mass
383.84 g/mol
Exact mass
383.1300 Da
logP
2.92Crippen estimate
Polar surface area
71.2 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4
Stereocentres
R, Sin SMILES atom order

Identifiers

CAS number
110429-35-1
SMILES
Cl.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1.O
InChIKey
QRQSGFFISBKLMZ-YHOFXEKLSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • Piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-, hydrochloride, hydrate (2:2:1), (3S,4R)-
  • Piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-, hydrochloride, hydrate (2:1), (3S-trans)-
  • Piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-, hydrochloride, hydrate (2:1), (3S,4R)-
  • (-)-trans-4-(4-Fluorophenyl)-3-(3,4-methylenedioxyphenoxymethyl)piperidine hydrochloride hemihydrate

Work with Paroxetine hydrochloride hemihydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Paroxetine hydrochloride78246-49-894 % similar (-)-Paroxetine61869-08-788 % similar N-Methylparoxetine110429-36-257 % similar Sesamolin526-07-832 % similar Asarinin133-04-031 % similar Asarinin133-05-131 % similar Sesamin607-80-731 % similar Nebilet152520-56-431 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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