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Molecule
Procaterol Hydrochloride
CAS: 62929-91-3 · C16H23ClN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62929-91-3
- Molecular Formula
- C16H23ClN2O3
- Molecular Mass
- 326.82 g/mol
Identifiers
CAS Registry Number
62929-91-3
SMILES
CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c2nc(O)ccc12.Cl
InChI Key
AEQDBKHAAWUCMT-IKXRQPAANA-N
InChI
InChI=1/C16H22N2O3.ClH/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);1H/t12-,16+;/s2
Names and Synonyms
- Procaterol Hydrochloride Synonym
- 2(1H)-Quinolinone, 8-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(1-methylethyl)amino]butyl]-, hydrochloride (1:1), rel- Synonym
- 2(1H)-Quinolinone, 8-hydroxy-5-[1-hydroxy-2-[(1-methylethyl)amino]butyl]-, monohydrochloride, (R*,S*)-(±)- Synonym
- 2(1H)-Quinolinone, 8-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(1-methylethyl)amino]butyl]-, monohydrochloride, rel- Synonym
- OPC 2009 Synonym
- Procaterol hydrochloride Synonym
- Meptin Synonym
- 2(1H)-Quinolinone, 8-hydroxy-5-[1-hydroxy-2-[(1-methylethyl)amino]butyl]-, monohydrochloride, (R*,S*)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.82 g/mol | CAS Common Chemistry |
| 326.824 g/mol | RDKit | |
| 326.821 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1C=CC=2C(=CC=C(O)C2N1)C(O)C(NC(C)C)CC | CAS Common Chemistry |
| InChI | InChI=1/C16H22N2O3.ClH/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);1H/t12-,16+;/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=AEQDBKHAAWUCMT-IKXRQPAANA-N | CAS Common Chemistry |
| Name | Procaterol hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 |
| 85.08 Ų | chempirical lib | |
| LogP | 2.877800000000002 | RDKit |
| 2.8778 | RDKit | |
| Molar Refractivity | 89.63110000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 326.13972027600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 326.82 g/mol. Edit any field — others recompute live.
