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Molecule
Bepotastine Besilate
CAS: 190786-44-8 · C27H31ClN2O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 190786-44-8
- Molecular Formula
- C27H31ClN2O6S
- Molecular Mass
- 547.07 g/mol
Identifiers
CAS Registry Number
190786-44-8
SMILES
O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.O=S(=O)(O)c1ccccc1
InChI Key
UDGHXQPQKQPSBB-BOXHHOBZSA-N
InChI
InChI=1S/C21H25ClN2O3.C6H6O3S/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;7-10(8,9)6-4-2-1-3-5-6/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26);1-5H,(H,7,8,9)/t21-;/m0./s1
Names and Synonyms
- Bepotastine Besilate Common Name
- 1-Piperidinebutanoic acid, 4-[(S)-(4-chlorophenyl)-2-pyridinylmethoxy]-, monobenzenesulfonate Synonym
- Bepotastine besilate Synonym
- Talion Synonym
- Bepotastine benzenesulfonate salt Synonym
- BB Synonym
- Bepreve Synonym
- TAU 284 Synonym
- Bepotastine besylate Synonym
- Bepotastine benzenesulfonate Synonym
- (S)-4-[4-(4-chlorophenyl-2-pyridylmethoxy)piperidinyl]butyric acid benzenesulfonate Synonym
- Tarion Synonym
- Betatastine Synonym
- 1-Piperidinebutanoic acid, 4-[(S)-(4-chlorophenyl)-2-pyridinylmethoxy]-, benzenesulfonate (1:1) Synonym
- 1-Piperidinebutanoic acid, 4-[(4-chlorophenyl)-2-pyridinylmethoxy]-, (S)-, monobenzenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 547.07 g/mol | CAS Common Chemistry |
| 547.0730000000003 g/mol | RDKit | |
| 547.073 g/mol | RDKit | |
| 547.063 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CCCN1CCC(OC(C2=NC=CC=C2)C3=CC=C(Cl)C=C3)CC1.O=S(=O)(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H25ClN2O3.C6H6O3S/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;7-10(8,9)6-4-2-1-3-5-6/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26);1-5H,(H,7,8,9)/t21-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UDGHXQPQKQPSBB-BOXHHOBZSA-N | CAS Common Chemistry |
| Name | Bepotastine besilate | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 117.02999999999999 Ų | RDKit |
| 117.03 Ų | RDKit | |
| LogP | 5.103500000000005 | RDKit |
| 5.1035 | RDKit | |
| 5.3 | chempirical lib | |
| Molar Refractivity | 141.2053999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 546.1591353919999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 547.07 g/mol. Edit any field — others recompute live.
