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Azilsartan
CAS: 147403-03-0 | C25H20N4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
147403-03-0
Molecular Formula:
C25H20N4O5
Molecular Mass:
456.46 g/mol
Names and Synonyms:
Azilsartan
1H-Benzimidazole-7-carboxylic acid, 1-[[2′-(2,5-dihydro-5-oxo-1,2,4-oxadiazol-3-yl)[1,1′-biphenyl]-4-yl]methyl]-2-ethoxy-
1-[[2′-(2,5-Dihydro-5-oxo-1,2,4-oxadiazol-3-yl)[1,1′-biphenyl]-4-yl]methyl]-2-ethoxy-1H-benzimidazole-7-carboxylic acid
TAK 536
2-Ethoxy-1-[[2′-(4,5-dihydro-5-oxo-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylic acid
Azilsartan
2-Ethoxy-1-[[2′-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl]-1H-benzimidazole-7-carboxylic acid
Azilva
2-Ethoxy-3-[[4-[2-(5-oxo-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
2-Ethoxy-1-([4-[2-(5-oxo-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl)-1H-1,3-benzodiazole-7-carboxylic acid
Identifiers:
SMILES:
CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1
InChI:
InChI=1S/C25H20N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32)
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 | 456.46 g/mol | CAS Common Chemistry |
| 456.45800000000014 g/mol | RDKit | |
| 456.14336974 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CC=2N=C(OCC)N(C21)CC=3C=CC(=CC3)C=4C=CC=CC4C5=NOC(=O)N5 | CAS Common Chemistry |
| InChI | InChI=1S/C25H20N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32) | CAS Common Chemistry |
| InChI Key | InChIKey=KGSXMPPBFPAXLY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Azilsartan | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 123.24000000000001 Ų | RDKit |
| LogP | 4.191800000000002 | RDKit |
| Molar Refractivity | 124.959 | RDKit |
