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Nisoldipine
CAS: 63675-72-9 | C20H24N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63675-72-9
Molecular Formula:
C20H24N2O6
Molecular Mass:
388.42 g/mol
Names and Synonyms:
Nisoldipine
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, 3-methyl 5-(2-methylpropyl) ester
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, methyl 2-methylpropyl ester
BAY-k 5552
Nisoldipine
(±)-Nisoldipine
(±)-BAY k 5552
Nisoldipin
Sular
Zadipina
Syscor
Nisocor
Baymycard
Geomatrix 16E
3-Methyl 5-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
3-O-Methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Identifiers:
SMILES:
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3
Key Properties
Melting Point
151-152 °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 | 388.42 g/mol | CAS Common Chemistry |
| 388.4200000000001 g/mol | RDKit | |
| 388.16343648799995 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=C(NC(=C(C(=O)OCC(C)C)C1C=2C=CC=CC2N(=O)=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VKQFCGNPDRICFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151-152 °C | CAS Common Chemistry |
| Name | Nisoldipine | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 107.77000000000001 Ų | RDKit |
| LogP | 3.201800000000002 | RDKit |
| Molar Refractivity | 102.18610000000007 | RDKit |
