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Procaterol
CAS: 72332-33-3 | C16H22N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72332-33-3
Molecular Formula:
C16H22N2O3
Molecular Mass:
290.36 g/mol
Names and Synonyms:
Procaterol
2(1H)-Quinolinone, 8-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(1-methylethyl)amino]butyl]-, rel-
2(1H)-Quinolinone, 8-hydroxy-5-[1-hydroxy-2-[(1-methylethyl)amino]butyl]-, (R*,S*)-(±)-
rel-8-Hydroxy-5-[(1R,2S)-1-hydroxy-2-[(1-methylethyl)amino]butyl]-2(1H)-quinolinone
2(1H)-Quinolinone, 8-hydroxy-5-[1-hydroxy-2-[(1-methylethyl)amino]butyl]-, (R*,S*)-
Procaterol
(±)-Procaterol
(R,S)-Procaterol
Identifiers:
SMILES:
CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c2nc(O)ccc12
InChI:
InChI=1/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/s2
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 |
|---|
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 | 290.36 g/mol | CAS Common Chemistry |
| 290.363 g/mol | RDKit | |
| 290.163042564 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC=2C(N1)=C(O)C=CC2C(O)C(NC(C)C)CC | CAS Common Chemistry |
| InChI | InChI=1/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=FKNXQNWAXFXVNW-ZEFNCDPZNA-N | CAS Common Chemistry |
| Name | Procaterol | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 85.61 Ų | RDKit |
| LogP | 2.4560000000000013 | RDKit |
| Molar Refractivity | 82.38310000000003 | RDKit |
