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Molecule
Bepotastine
CAS: 125602-71-3 · C21H25ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 125602-71-3
- Molecular Formula
- C21H25ClN2O3
- Molecular Mass
- 388.90 g/mol
Identifiers
CAS Registry Number
125602-71-3
SMILES
O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1
InChI Key
YWGDOWXRIALTES-NRFANRHFSA-N
InChI
InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1
Names and Synonyms
- Bepotastine Common Name
- 1-Piperidinebutanoic acid, 4-[(S)-(4-chlorophenyl)-2-pyridinylmethoxy]- Synonym
- 4-[(S)-(4-Chlorophenyl)-2-pyridinylmethoxy]-1-piperidinebutanoic acid Synonym
- Bepotastine Synonym
- (S)-Bepotastine Synonym
- (S)-4-[4-(4-chlorophenyl-2-pyridylmethoxy)piperidinyl]butyric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.90 g/mol | CAS Common Chemistry |
| 388.8950000000002 g/mol | RDKit | |
| 388.895 g/mol | RDKit | |
| 388.892 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CCCN1CCC(OC(C2=NC=CC=C2)C3=CC=C(Cl)C=C3)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YWGDOWXRIALTES-NRFANRHFSA-N | CAS Common Chemistry |
| Name | Bepotastine | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.66 Ų | RDKit |
| 61.9 Ų | chempirical lib | |
| LogP | 4.170200000000004 | RDKit |
| 4.3 | chempirical lib | |
| 4.1702 | RDKit | |
| Molar Refractivity | 104.94880000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 388.15537034000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 388.90 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H25ClN2O3.
