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Molecule
Nicardipine Hydrochloride
CAS: 54527-84-3 · C26H30ClN3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54527-84-3
- Molecular Formula
- C26H30ClN3O6
- Molecular Mass
- 515.99 g/mol
Identifiers
CAS Registry Number
54527-84-3
SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl
InChI Key
AIKVCUNQWYTVTO-UHFFFAOYSA-N
InChI
InChI=1S/C26H29N3O6.ClH/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;1H
Names and Synonyms
- Nicardipine Hydrochloride Common Name
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-methyl 5-[2-[methyl(phenylmethyl)amino]ethyl] ester, hydrochloride (1:1) Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 2-[methyl(phenylmethyl)amino]ethyl ester, monohydrochloride Synonym
- 2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid 3-[2-(N-benzyl-N-methylamino)]-ethyl ester 5-methyl ester hydrochloride Synonym
- YC 93 Synonym
- Nicardipine hydrochloride Synonym
- Perdipine Synonym
- Cardene Synonym
- Cardene (pharmaceutical) Synonym
- Vasonase Synonym
- Ridene Synonym
- Vasodin Synonym
- Nicardal Synonym
- Nicapress Synonym
- Lescodil Synonym
- RS 69216 Synonym
- Rycarden Synonym
- Nerdipina Synonym
- Lecibral Synonym
- Nicant Synonym
- RS 69216XX07-0 Synonym
- Bionicard Synonym
- Dacarel Synonym
- Barizin Synonym
- Nicodel Synonym
- Perdipina Synonym
- Ranvil Synonym
- Loxen Synonym
- Nimicor Synonym
- Rydene Synonym
- Nicarpin Synonym
- Cardepine Synonym
- Cardene SR Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 515.99 g/mol | CAS Common Chemistry |
| 515.9940000000003 g/mol | RDKit | |
| 515.994 g/mol | RDKit | |
| 515.991 g/mol | chempirical lib | |
| Canonical SMILES | Cl.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.ClH/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;1H | CAS Common Chemistry |
| InChI Key | InChIKey=AIKVCUNQWYTVTO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168-170 °C | CAS Common Chemistry |
| Name | Nicardipine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 36 | 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 | 4.099600000000004 | RDKit |
| 4.0996 | RDKit | |
| 3.95 | chempirical lib | |
| Molar Refractivity | 137.37209999999993 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 515.18231336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 515.99 g/mol. Edit any field — others recompute live.
