Back to Search
Molecule
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
Identifiers
CAS Registry Number
139481-59-7
SMILES
CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChI Key
HTQMVQVXFRQIKW-UHFFFAOYSA-N
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)
Names and Synonyms
- Candesartan Common Name
- 1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]- Synonym
- 1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-[[2′-(1H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]- Synonym
- 2-Ethoxy-1-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic acid Synonym
- CV 11974 Synonym
- Candesartan Synonym
- Candesartan M1 Synonym
- 2-Ethoxy-1-[[2′-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-1H-benzimidazole-7-carboxylic acid Synonym
- 2-Ethoxy-1-[[2′-(1H-tetrazol-5-yl)-1,1′-biphenyl-4-yl]methyl]-7-benzimidazolecarboxylic acid Synonym
- 2-Ethoxy-1-[[2′-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylic acid Synonym
- 3-[[2′-(1H-Tetrazol-5-yl)biphenyl-4-yl]methyl]-2-ethoxy-3H-benzimidazole-4-carboxylic acid Synonym
- 1-((2′-(1H-Tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylic acid Synonym
- 2-Ethoxy-1-([4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl)-1H-1,3-benzodiazole-7-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 440.46 g/mol | CAS Common Chemistry |
| 440.4630000000001 g/mol | RDKit | |
| 440.463 g/mol | RDKit | |
| 441.471 g/mol | chempirical lib | |
| 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 |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 118.80999999999999 Ų | RDKit |
| 118.81 Ų | RDKit | |
| 110.65 Ų | chempirical lib | |
| LogP | 4.028600000000002 | RDKit |
| 4.0286 | RDKit | |
| Molar Refractivity | 122.01299999999999 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 440.15968850000013 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 440.46 g/mol. Edit any field — others recompute live.
