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Candesartan Cilexetil
CAS: 145040-37-5 | C33H34N6O6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
145040-37-5
Molecular Formula:
C33H34N6O6
Molecular Mass:
610.67 g/mol
Names and Synonyms:
Candesartan Cilexetil
1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, 1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester
1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-[[2′-(1H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, 1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester, (±)-
1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-[[2′-(1H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, 1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester
TCV 116
(±)-1-Hydroxyethyl 2-ethoxy-1-[p-(o-1H-tetrazol-5-ylphenyl)l]-7-benzimidazolecarboxylate, cyclohexyl carbonate (ester)
Candesartan cilexetil
Atacand
TCY 116
Blopress
2-Ethoxy-1-[(2′-(1H-tetrazol-5-yl)-1,1′-biphenyl-4-yl)methyl]-7-benzimidazolecarboxylic acid 1-(cyclohexyloxycarbonyloxy)ethyl ester
1-[[(Cyclohexyloxy)carbonyl]oxy]ethyl 2-ethoxy-1-[[2′-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylate
1-Cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
1-[[(Cyclohexyloxy)carbonyl]oxy]ethyl 2-ethoxy-1-([4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl)-1H-1,3-benzodiazole-7-carboxylate
Identifiers:
SMILES:
CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChI:
InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38)
Key Properties
Melting Point
163 °C (decomp)
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 | 610.67 g/mol | CAS Common Chemistry |
| 610.6710000000002 g/mol | RDKit | |
| 610.253982808 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(OC(=O)C1=CC=CC=2N=C(OCC)N(C21)CC=3C=CC(=CC3)C=4C=CC=CC4C5=NN=NN5)C)OC6CCCCC6 | CAS Common Chemistry |
| InChI | InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38) | CAS Common Chemistry |
| InChI Key | InChIKey=GHOSNRCGJFBJIB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163 °C (decomp) | CAS Common Chemistry |
| Name | Candesartan cilexetil | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 143.33999999999997 Ų | RDKit |
| LogP | 6.319100000000007 | RDKit |
| Molar Refractivity | 164.37019999999956 | RDKit |
