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Isradipine
CAS: 75695-93-1 | C19H21N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75695-93-1
Molecular Formula:
C19H21N3O5
Molecular Mass:
371.39 g/mol
Names and Synonyms:
Isradipine
3,5-Pyridinedicarboxylic acid, 4-(2,1,3-benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimethyl-, 3-methyl 5-(1-methylethyl) ester
3,5-Pyridinedicarboxylic acid, 4-(4-benzofurazanyl)-1,4-dihydro-2,6-dimethyl-, methyl 1-methylethyl ester
3,5-Pyridinedicarboxylic acid, 4-(2,1,3-benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimethyl-, methyl 1-methylethyl ester
2,1,3-Benzoxadiazole, 3,5-pyridinedicarboxylic acid deriv.
Isradipin
Isradipine
PN 200-110
Lomir
PN 200
(±)-Isradipine
DynaCire
DynaCire CR
Esradin
Clivoten
Prescal
Rebriden
Isrodipine
DynaCirc
Dynacrine
3-O-Methyl 5-O-propan-2-yl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Identifiers:
SMILES:
COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
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
Key Properties
Melting Point
168-170 °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 |
|---|
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 | 371.39 g/mol | CAS Common Chemistry |
| 371.3930000000001 g/mol | RDKit | |
| 371.148120772 g/mol | RDKit | |
| 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 |
| LogP | 2.5822000000000003 | RDKit |
| Molar Refractivity | 96.32470000000004 | RDKit |
