chempirical

Escitalopram oxalate

C22H23FN2O5CAS 219861-08-2414.43 g/mol

Open in Covalent MOL file
NFONOHOOOH
Aryl halideCarboxylic acidEtherNitrileTertiary amine

Properties

Molecular formula
C22H23FN2O5
Molar mass
414.43 g/mol
Exact mass
414.1591 Da
Melting point
144–146 °C
logP
2.97Crippen estimate
Polar surface area
110.9 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
219861-08-2
SMILES
CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C(O)C(=O)O
InChIKey
KTGRHKOEFSJQNS-BDQAORGHSA-N
InChI
InChI=1S/C20H21FN2O.C2H2O4/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;3-1(4)2(5)6/h4-9,12H,3,10-11,14H2,1-2H3;(H,3,4)(H,5,6)/t20-;/m0./s1

Weigh it out

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

Names and synonyms

8 names
  • 5-Isobenzofurancarbonitrile, 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-, (1S)-, ethanedioate (1:1)
  • Lu 26-054-0
  • Lexapro
  • Cipralex
  • (+)-(S)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile oxalate (1:1)
  • (S)-(+)Citalopram oxalate
  • Cipra-pro
  • Szetalo

Work with Escitalopram oxalate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Ethanedioic acid hydrate (1:2)6153-56-6Hydrate Oxalic acid144-62-7Free acid (+)-Citalopram128196-01-0Free base Citalopram59729-33-8Free base, stereo not defined Copper oxalate814-91-5Salt Ferric ammonium oxalate14221-47-7Salt Iron(II) oxalate516-03-0Salt Silver oxalate533-51-7Salt Potassium hydrogenoxalate127-95-7Salt Tin(II) oxalate814-94-8Salt Sodium oxalate62-76-0Salt Caesium oxalate1068-63-9Salt

Similar compounds

4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile hydrobromide103146-26-555 % similar Citadiol hydrochloride717133-25-055 % similar 1-(4-Fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile64169-67-134 % similar 4-Fluorobenzonitrile1194-02-132 % similar 1-(4-Fluorophenyl)-4-oxocyclohexanecarbonitrile56326-98-831 % similar 5-Cyanophthalide82104-74-331 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook