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

Warning
Irritant (GHS07)

Aggregated from 67 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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 Ferric ammonium oxalate14221-47-7Salt Copper oxalate814-91-5Salt Iron(II) oxalate516-03-0Salt Silver oxalate533-51-7Salt Potassium hydrogenoxalate127-95-7Salt Tin(II) oxalate814-94-8Salt Sodium oxalate62-76-0Salt Lead(II) oxalate814-93-7Salt

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 1,3-Dihydro-1-oxoisobenzofuran-5-carbonitrile82104-74-331 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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