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Molecule
Carazolol
CAS: 57775-29-8 · C18H22N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57775-29-8
- Molecular Formula
- C18H22N2O2
- Molecular Mass
- 298.39 g/mol
Identifiers
CAS Registry Number
57775-29-8
SMILES
CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12
InChI Key
BQXQGZPYHWWCEB-UHFFFAOYSA-N
InChI
InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3
Names and Synonyms
- Carazolol Common Name
- 2-Propanol, 1-(9H-carbazol-4-yloxy)-3-[(1-methylethyl)amino]- Synonym
- 1-(9H-Carbazol-4-yloxy)-3-[(1-methylethyl)amino]-2-propanol Synonym
- Carazolol Synonym
- BM 51052 Synonym
- Suacron Praemix Synonym
- Suacron Synonym
- (±)-Carazolol Synonym
- DL-Carazolol Synonym
- (R,S)-Carazolol Synonym
- Racemic Carazolol Synonym
- Conducton Synonym
- 1-((9H-Carbazol-4-yl)oxy)-3-(isopropylamino)propan-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.39 g/mol | CAS Common Chemistry |
| 298.3860000000001 g/mol | RDKit | |
| 298.386 g/mol | RDKit | |
| 299.394 g/mol | chempirical lib | |
| Canonical SMILES | OC(COC1=CC=CC=2NC=3C=CC=CC3C12)CNC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BQXQGZPYHWWCEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Carazolol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 57.279999999999994 Ų | RDKit |
| 57.28 Ų | RDKit | |
| 53.49 Ų | chempirical lib | |
| LogP | 3.0588000000000006 | RDKit |
| 3.0588 | RDKit | |
| 3.27 | chempirical lib | |
| Molar Refractivity | 90.44520000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 298.168127944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 298.39 g/mol. Edit any field — others recompute live.
