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Molecule
Carteolol Hydrochloride
CAS: 51781-21-6 · C16H25ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51781-21-6
- Molecular Formula
- C16H25ClN2O3
- Molecular Mass
- 328.84 g/mol
Identifiers
CAS Registry Number
51781-21-6
SMILES
CC(C)(C)NCC(O)COc1cccc2c1CCC(O)=N2.Cl
InChI Key
FYBXRCFPOTXTJF-UHFFFAOYSA-N
InChI
InChI=1S/C16H24N2O3.ClH/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13;/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20);1H
Names and Synonyms
- Carteolol Hydrochloride Common Name
- 2(1H)-Quinolinone, 5-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-3,4-dihydro-, hydrochloride (1:1) Synonym
- 2(1H)-Quinolinone, 5-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-3,4-dihydro-, monohydrochloride Synonym
- 5-(3-tert-Butylamino-2-hydroxy)propoxy-3,4-dihydrocarbostyril hydrochloride Synonym
- OPC 1085 Synonym
- OC 1085 Synonym
- Carteolol hydrochloride Synonym
- Mikelan Synonym
- dl-Carteolol hydrochloride Synonym
- Cartrol Synonym
- Tenalin Synonym
- Teoptic Synonym
- Tenalet Synonym
- Carteol Synonym
- Arteoptic Synonym
- Caltidren Synonym
- Optipress Synonym
- Endak Synonym
- NSC 300906 Synonym
- Ocupress Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.84 g/mol | CAS Common Chemistry |
| 328.837 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1NC=2C=CC=C(OCC(O)CNC(C)(C)C)C2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H24N2O3.ClH/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13;/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20);1H | CAS Common Chemistry |
| InChI Key | InChIKey=FYBXRCFPOTXTJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 278 °C | CAS Common Chemistry |
| Name | Carteolol hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.08 Ų | RDKit |
| LogP | 2.770400000000001 | RDKit |
| 2.7704 | RDKit | |
| Molar Refractivity | 90.99230000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 328.15537034000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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 = 328.84 g/mol. Edit any field — others recompute live.
