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Molecule
Azilsartan
CAS: 147403-03-0 · C25H20N4O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 147403-03-0
- Molecular Formula
- C25H20N4O5
- Molecular Mass
- 456.46 g/mol
Identifiers
CAS Registry Number
147403-03-0
SMILES
CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1
InChI Key
KGSXMPPBFPAXLY-UHFFFAOYSA-N
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)
Names and Synonyms
- Azilsartan Common Name
- 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- Synonym
- 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 Synonym
- TAK 536 Synonym
- 2-Ethoxy-1-[[2′-(4,5-dihydro-5-oxo-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylic acid Synonym
- Azilsartan Synonym
- 2-Ethoxy-1-[[2′-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl]-1H-benzimidazole-7-carboxylic acid Synonym
- Azilva Synonym
- 2-Ethoxy-3-[[4-[2-(5-oxo-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid Synonym
- 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 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 456.46 g/mol | CAS Common Chemistry |
| 456.45800000000014 g/mol | RDKit | |
| 456.458 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 |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 123.24000000000001 Ų | RDKit |
| 123.24 Ų | RDKit | |
| 112.59 Ų | chempirical lib | |
| LogP | 4.191800000000002 | RDKit |
| 4.1918 | RDKit | |
| Molar Refractivity | 124.959 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.12 | RDKit |
| Exact Mass | 456.14336974 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 456.46 g/mol. Edit any field — others recompute live.
