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Molecule
Isradipine
CAS: 75695-93-1 · C19H21N3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 75695-93-1
- Molecular Formula
- C19H21N3O5
- Molecular Mass
- 371.39 g/mol
Identifiers
CAS Registry Number
75695-93-1
SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChI Key
HMJIYCCIJYRONP-UHFFFAOYSA-N
InChI
InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3
Names and Synonyms
- Isradipine Common Name
- Clivoten Synonym
- Prescal Synonym
- 3,5-Pyridinedicarboxylic acid, 4-(2,1,3-benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimethyl-, 3-methyl 5-(1-methylethyl) ester Synonym
- 3,5-Pyridinedicarboxylic acid, 4-(4-benzofurazanyl)-1,4-dihydro-2,6-dimethyl-, methyl 1-methylethyl ester Synonym
- 3,5-Pyridinedicarboxylic acid, 4-(2,1,3-benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimethyl-, methyl 1-methylethyl ester Synonym
- 2,1,3-Benzoxadiazole, 3,5-pyridinedicarboxylic acid deriv. Synonym
- Isradipin Synonym
- Isradipine Synonym
- PN 200-110 Synonym
- Lomir Synonym
- PN 200 Synonym
- (±)-Isradipine Synonym
- DynaCire Synonym
- DynaCire CR Synonym
- Esradin Synonym
- Rebriden Synonym
- Isrodipine Synonym
- DynaCirc Synonym
- Dynacrine Synonym
- 3-O-Methyl 5-O-propan-2-yl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 371.39 g/mol | CAS Common Chemistry |
| 371.3930000000001 g/mol | RDKit | |
| 371.393 g/mol | RDKit | |
| 372.401 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1=C(NC(=C(C(=O)OC(C)C)C1C2=CC=CC3=NON=C32)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HMJIYCCIJYRONP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168-170 °C | CAS Common Chemistry |
| Name | Isradipine | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 103.55 Ų | RDKit |
| 98.58 Ų | chempirical lib | |
| LogP | 2.5822000000000003 | RDKit |
| 2.5822 | RDKit | |
| Molar Refractivity | 96.32470000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| Exact Mass | 371.148120772 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 |
|---|
200 ppm
180
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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.
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MW = 371.39 g/mol. Edit any field — others recompute live.
