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Carvedilol
CAS: 72956-09-3 | C24H26N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72956-09-3
Molecular Formula:
C24H26N2O4
Molecular Mass:
406.48 g/mol
Names and Synonyms:
Carvedilol
2-Propanol, 1-(9H-carbazol-4-yloxy)-3-[[2-(2-methoxyphenoxy)ethyl]amino]-
1-(9H-Carbazol-4-yloxy)-3-[[2-(2-methoxyphenoxy)ethyl]amino]-2-propanol
BM 14190
Carvedilol
DQ 2466
SKF 105517
(±)-Carvedilol
Coreg
Dilatrend
Eucardic
Querto
Carvediol
Kredex
Dimitone
Artist
1-(9H-Carbazol-4-yloxy)-3-[[2-(2-methoxyphenoxy)ethyl]amino]propan-2-ol
Cardivas
Carca
Carloc
Korvasan
Carvas
Talliton
Cadilan
Carvexal
Coronis
Carvil
Identifiers:
SMILES:
COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
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
Key Properties
Melting Point
114-115 °C
CAS Common Chemistry
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 | 406.48 g/mol | CAS Common Chemistry |
| 406.482 g/mol | RDKit | |
| 406.189257312 g/mol | RDKit | |
| 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 |
| LogP | 3.738000000000002 | RDKit |
| Molar Refractivity | 118.66520000000004 | RDKit |
