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Molecule
Nicardipine
CAS: 55985-32-5 · C26H29N3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55985-32-5
- Molecular Formula
- C26H29N3O6
- Molecular Mass
- 479.53 g/mol
Identifiers
CAS Registry Number
55985-32-5
SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChI Key
ZBBHBTPTTSWHBA-UHFFFAOYSA-N
InChI
InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
Names and Synonyms
- Nicardipine Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-methyl 5-[2-[methyl(phenylmethyl)amino]ethyl] ester Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 2-[methyl(phenylmethyl)amino]ethyl ester Synonym
- Nicardipine Synonym
- (±)-Nicardipine Synonym
- Perpidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 479.53 g/mol | CAS Common Chemistry |
| 479.5330000000002 g/mol | RDKit | |
| 479.533 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=C(NC(=C(C(=O)OCCN(C)CC=2C=CC=CC2)C1C=3C=CC=C(C3)N(=O)=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZBBHBTPTTSWHBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136-138 °C | CAS Common Chemistry |
| Name | Nicardipine | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 111.00999999999999 Ų | RDKit |
| 111.01 Ų | RDKit | |
| 105.94 Ų | chempirical lib | |
| LogP | 3.677800000000002 | RDKit |
| 3.6778 | RDKit | |
| Molar Refractivity | 130.1241 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 479.205635648 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 = 479.53 g/mol. Edit any field — others recompute live.
