Back to Search
Candesartan
CAS: 139481-59-7 | C24H20N6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
139481-59-7
Molecular Formula:
C24H20N6O3
Molecular Mass:
440.46 g/mol
Names and Synonyms:
Candesartan
1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-
1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-[[2′-(1H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-
2-Ethoxy-1-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic acid
CV 11974
Candesartan
Candesartan M1
2-Ethoxy-1-[[2′-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-1H-benzimidazole-7-carboxylic acid
2-Ethoxy-1-[[2′-(1H-tetrazol-5-yl)-1,1′-biphenyl-4-yl]methyl]-7-benzimidazolecarboxylic acid
2-Ethoxy-1-[[2′-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylic acid
3-[[2′-(1H-Tetrazol-5-yl)biphenyl-4-yl]methyl]-2-ethoxy-3H-benzimidazole-4-carboxylic acid
1-((2′-(1H-Tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylic acid
2-Ethoxy-1-([4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl)-1H-1,3-benzodiazole-7-carboxylic acid
Identifiers:
SMILES:
CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChI:
InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
Key Properties
Melting Point
183-185 °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 | 440.46 g/mol | CAS Common Chemistry |
| 440.4630000000001 g/mol | RDKit | |
| 440.15968850000013 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CC=2N=C(OCC)N(C21)CC=3C=CC(=CC3)C=4C=CC=CC4C5=NN=NN5 | CAS Common Chemistry |
| InChI | InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) | CAS Common Chemistry |
| InChI Key | InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183-185 °C | CAS Common Chemistry |
| Name | Candesartan | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 118.80999999999999 Ų | RDKit |
| LogP | 4.028600000000002 | RDKit |
| Molar Refractivity | 122.01299999999999 | RDKit |
