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Molecule
Carvedilol
CAS: 72956-09-3 · C24H26N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 72956-09-3
- Molecular Formula
- C24H26N2O4
- Molecular Mass
- 406.48 g/mol
Identifiers
CAS Registry Number
72956-09-3
SMILES
COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
InChI Key
OGHNVEJMJSYVRP-UHFFFAOYSA-N
InChI
InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
Names and Synonyms
- Carvedilol Synonym
- 2-Propanol, 1-(9H-carbazol-4-yloxy)-3-[[2-(2-methoxyphenoxy)ethyl]amino]- Synonym
- 1-(9H-Carbazol-4-yloxy)-3-[[2-(2-methoxyphenoxy)ethyl]amino]-2-propanol Synonym
- BM 14190 Synonym
- Carvedilol Synonym
- DQ 2466 Synonym
- SKF 105517 Synonym
- (±)-Carvedilol Synonym
- Coreg Synonym
- Dilatrend Synonym
- Eucardic Synonym
- Querto Synonym
- Carvediol Synonym
- Kredex Synonym
- Dimitone Synonym
- Artist Synonym
- 1-(9H-Carbazol-4-yloxy)-3-[[2-(2-methoxyphenoxy)ethyl]amino]propan-2-ol Synonym
- Cardivas Synonym
- Carca Synonym
- Carloc Synonym
- Korvasan Synonym
- Carvas Synonym
- Talliton Synonym
- Cadilan Synonym
- Carvexal Synonym
- Coronis Synonym
- Carvil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.48 g/mol | CAS Common Chemistry |
| 406.482 g/mol | RDKit | |
| 407.49 g/mol | chempirical lib | |
| Canonical SMILES | OC(COC1=CC=CC=2NC=3C=CC=CC3C12)CNCCOC=4C=CC=CC4OC | CAS Common Chemistry |
| InChI | InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OGHNVEJMJSYVRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-115 °C | CAS Common Chemistry |
| Name | Carvedilol | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 75.74000000000001 Ų | RDKit |
| 75.74 Ų | RDKit | |
| 71.95 Ų | chempirical lib | |
| LogP | 3.738000000000002 | RDKit |
| 3.738 | RDKit | |
| 3.72 | chempirical lib | |
| Molar Refractivity | 118.66520000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 406.189257312 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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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 = 406.48 g/mol. Edit any field — others recompute live.
