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Olodaterol Hydrochloride
CAS: 869477-96-3 | C21H27ClN2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
869477-96-3
Molecular Formula:
C21H27ClN2O5
Molecular Mass:
422.91 g/mol
Names and Synonyms:
Olodaterol Hydrochloride
2H-1,4-Benzoxazin-3(4H)-one, 6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-(4-methoxyphenyl)-1,1-dimethylethyl]amino]ethyl]-, hydrochloride (1:1)
2H-1,4-Benzoxazin-3(4H)-one, 6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-(4-methoxyphenyl)-1,1-dimethylethyl]amino]ethyl]-, monohydrochloride
Olodaterol hydrochloride
BI 1744 hydrochloride
Identifiers:
SMILES:
COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(O)=N3)cc1.Cl
InChI:
InChI=1S/C21H26N2O5.ClH/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17;/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26);1H/t18-;/m0./s1
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 |
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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 | 422.91 g/mol | CAS Common Chemistry |
| 422.90900000000016 g/mol | RDKit | |
| 422.160849644 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1NC2=CC(O)=CC(=C2OC1)C(O)CNC(C)(C)CC3=CC=C(OC)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H26N2O5.ClH/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17;/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26);1H/t18-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KCEHVJZZIGJAAW-FERBBOLQSA-N | CAS Common Chemistry |
| Name | Olodaterol hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 103.54 Ų | RDKit |
| LogP | 3.4473000000000016 | RDKit |
| Molar Refractivity | 114.31310000000003 | RDKit |
