Back to Search
Molecule
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
Identifiers
CAS Registry Number
219861-08-2
SMILES
CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C(O)C(=O)O
InChI Key
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
Names and Synonyms
- Escitalopram Oxalate Common Name
- 5-Isobenzofurancarbonitrile, 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-, (1S)-, ethanedioate (1:1) Synonym
- Escitalopram oxalate Synonym
- Lu 26-054-0 Synonym
- Lexapro Synonym
- Cipralex Synonym
- (+)-(S)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile oxalate (1:1) Synonym
- (S)-(+)Citalopram oxalate Synonym
- Cipra-Pro Synonym
- Szetalo Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.43 g/mol | CAS Common Chemistry |
| 414.43300000000016 g/mol | RDKit | |
| 414.433 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 |
| 2.9686 | RDKit | |
| 3.17 | chempirical lib | |
| Molar Refractivity | 106.1856000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 414.15910005599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 414.43 g/mol. Edit any field — others recompute live.
