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Molecule
Nisoldipine
CAS: 63675-72-9 · C20H24N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63675-72-9
- Molecular Formula
- C20H24N2O6
- Molecular Mass
- 388.42 g/mol
Identifiers
CAS Registry Number
63675-72-9
SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
InChI Key
VKQFCGNPDRICFG-UHFFFAOYSA-N
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
Names and Synonyms
- Nisoldipine Common Name
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, 3-methyl 5-(2-methylpropyl) ester Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, methyl 2-methylpropyl ester Synonym
- BAY-k 5552 Synonym
- Nisoldipine Synonym
- (±)-Nisoldipine Synonym
- (±)-BAY k 5552 Synonym
- Nisoldipin Synonym
- Sular Synonym
- Zadipina Synonym
- Syscor Synonym
- Nisocor Synonym
- Baymycard Synonym
- Geomatrix 16E Synonym
- 3-Methyl 5-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate Synonym
- 3-O-Methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.42 g/mol | CAS Common Chemistry |
| 388.4200000000001 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 |
| 107.77 Ų | RDKit | |
| 102.93 Ų | chempirical lib | |
| LogP | 3.201800000000002 | RDKit |
| 3.2018 | RDKit | |
| Molar Refractivity | 102.18610000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 388.16343648799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 388.42 g/mol. Edit any field — others recompute live.
