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Molecule
Citalopram Hydrobromide
CAS: 59729-32-7 · C20H22BrFN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59729-32-7
- Molecular Formula
- C20H22BrFN2O
- Molecular Mass
- 405.31 g/mol
Identifiers
CAS Registry Number
59729-32-7
SMILES
Br.CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChI Key
WIHMBLDNRMIGDW-UHFFFAOYSA-N
InChI
InChI=1S/C20H21FN2O.BrH/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;/h4-9,12H,3,10-11,14H2,1-2H3;1H
Names and Synonyms
- Citalopram Hydrobromide Synonym
- 5-Isobenzofurancarbonitrile, 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-, hydrobromide (1:1) Synonym
- 5-Isobenzofurancarbonitrile, 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-, monohydrobromide Synonym
- Citalopram hydrobromide Synonym
- Seropram Synonym
- Cipramil Synonym
- Celexa Synonym
- Cipram Synonym
- Lupram Synonym
- Apertia Synonym
- Sepram Synonym
- Lu 10-171B Synonym
- Elopram Synonym
- Prisdal Synonym
- (±)-Citalopram hydrobromide Synonym
- Lecital Synonym
- S-Pram Synonym
- Pramcit Synonym
- Cheer Synonym
- Citopram Synonym
- [3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-isobenzofuran-5-carbonitrile hydrobromide Synonym
- 1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 405.31 g/mol | CAS Common Chemistry |
| 405.31100000000015 g/mol | RDKit | |
| 405.311 g/mol | RDKit | |
| Canonical SMILES | Br.N#CC1=CC=C2C(=C1)COC2(C3=CC=C(F)C=C3)CCCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H21FN2O.BrH/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;/h4-9,12H,3,10-11,14H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=WIHMBLDNRMIGDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182-183 °C | CAS Common Chemistry |
| Name | Citalopram hydrobromide | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.26 Ų | RDKit |
| LogP | 4.390880000000004 | RDKit |
| 4.3909 | RDKit | |
| Molar Refractivity | 101.23600000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 404.089953644 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 405.31 g/mol. Edit any field — others recompute live.
