Back to Search
Escitalopram Oxalate
CAS: 219861-08-2 | C22H23FN2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
219861-08-2
Molecular Formula:
C22H23FN2O5
Molecular Mass:
414.43 g/mol
Names and Synonyms:
Escitalopram Oxalate
5-Isobenzofurancarbonitrile, 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-, (1S)-, ethanedioate (1:1)
Escitalopram oxalate
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
Identifiers:
SMILES:
CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C(O)C(=O)O
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
Key Properties
Melting Point
144-146 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.43 g/mol | CAS Common Chemistry |
| 414.43300000000016 g/mol | RDKit | |
| 414.15910005599994 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C2C(=C1)COC2(C3=CC=C(F)C=C3)CCCN(C)C.O=C(O)C(=O)O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=KTGRHKOEFSJQNS-BDQAORGHSA-N | CAS Common Chemistry |
| Melting Point | 144-146 °C | CAS Common Chemistry |
| Name | Escitalopram oxalate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 110.86 Ų | RDKit |
| LogP | 2.968580000000001 | RDKit |
| Molar Refractivity | 106.1856000000001 | RDKit |
