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Losartan Carboxylic Acid
CAS: 124750-92-1 | C22H21ClN6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
124750-92-1
Molecular Formula:
C22H21ClN6O2
Molecular Mass:
436.90 g/mol
Names and Synonyms:
Losartan Carboxylic Acid
1H-Imidazole-5-carboxylic acid, 2-butyl-4-chloro-1-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-
1H-Imidazole-5-carboxylic acid, 2-butyl-4-chloro-1-[[2′-(1H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-
2-Butyl-4-chloro-1-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxylic acid
EXP 3174
E 3174
Losartan carboxylic acid
2-Butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
Identifiers:
SMILES:
CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChI:
InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)
Key Properties
Melting Point
176-178 °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 |
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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 | 436.90 g/mol | CAS Common Chemistry |
| 436.90300000000013 g/mol | RDKit | |
| 436.1414515920001 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(Cl)N=C(N1CC=2C=CC(=CC2)C=3C=CC=CC3C4=NN=NN4)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) | CAS Common Chemistry |
| InChI Key | InChIKey=ZEUXAIYYDDCIRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176-178 °C | CAS Common Chemistry |
| Name | Losartan carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 109.58 Ų | RDKit |
| LogP | 4.472700000000002 | RDKit |
| Molar Refractivity | 116.96000000000001 | RDKit |
