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Molecule
Imidapril Hydrochloride
CAS: 89396-94-1 · C20H28ClN3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89396-94-1
- Molecular Formula
- C20H28ClN3O6
- Molecular Mass
- 441.91 g/mol
Identifiers
CAS Registry Number
89396-94-1
SMILES
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O.Cl
InChI Key
LSLQGMMMRMDXHN-GEUPQXMHSA-N
InChI
InChI=1S/C20H27N3O6.ClH/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28;/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26);1H/t13-,15-,16-;/m0./s1
Names and Synonyms
- Imidapril Hydrochloride Synonym
- 4-Imidazolidinecarboxylic acid, 3-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1-methyl-2-oxo-, hydrochloride (1:1), (4S)- Synonym
- 4-Imidazolidinecarboxylic acid, 3-[2-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1-methyl-2-oxo-, monohydrochloride, [4S-[3[R*(R*)],4R*]]- Synonym
- 4-Imidazolidinecarboxylic acid, 3-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1-methyl-2-oxo-, monohydrochloride, (4S)- Synonym
- Imidapril hydrochloride Synonym
- TA 6366 Synonym
- Tanapril Synonym
- Novaloc Synonym
- Tanatril Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 441.91 g/mol | CAS Common Chemistry |
| 441.9120000000002 g/mol | RDKit | |
| 441.912 g/mol | RDKit | |
| 441.909 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C1N(C(=O)N(C)C1)C(=O)C(NC(C(=O)OCC)CCC=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H27N3O6.ClH/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28;/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26);1H/t13-,15-,16-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LSLQGMMMRMDXHN-GEUPQXMHSA-N | CAS Common Chemistry |
| Melting Point | 214-216 °C (decomp) | CAS Common Chemistry |
| Name | Imidapril hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 116.25000000000001 Ų | RDKit |
| 116.25 Ų | RDKit | |
| 115.79 Ų | chempirical lib | |
| LogP | 1.2980000000000003 | RDKit |
| 1.298 | RDKit | |
| Molar Refractivity | 111.32550000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 441.16666329599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 441.91 g/mol. Edit any field — others recompute live.
