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Molecule
Cilnidipine
CAS: 132203-70-4 · C27H28N2O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 132203-70-4
- Molecular Formula
- C27H28N2O7
- Molecular Mass
- 492.53 g/mol
Identifiers
CAS Registry Number
132203-70-4
SMILES
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChI Key
KJEBULYHNRNJTE-DHZHZOJONA-N
InChI
InChI=1/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3/b11-8+
Names and Synonyms
- Cilnidipine Common Name
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-(2-methoxyethyl) 5-[(2E)-3-phenyl-2-propen-1-yl] ester Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-methoxyethyl 3-phenyl-2-propenyl ester, (E)-(±)- Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-methoxyethyl (2E)-3-phenyl-2-propenyl ester Synonym
- (±)-FRC 8653 Synonym
- FRC 8653 Synonym
- Cilnidipine Synonym
- Atelec Synonym
- Cinalong Synonym
- Siscard Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-methoxyethyl 3-phenyl-2-propenyl ester, (E)- Synonym
- FRG 8653 Synonym
- Cinaldipine Synonym
- Cilacar 10 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 492.53 g/mol | CAS Common Chemistry |
| 492.52800000000013 g/mol | RDKit | |
| 492.528 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=CC=1C=CC=CC1)C2=C(NC(=C(C(=O)OCCOC)C2C=3C=CC=C(C3)N(=O)=O)C)C | CAS Common Chemistry |
| InChI | InChI=1/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3/b11-8+ | CAS Common Chemistry |
| InChI Key | InChIKey=KJEBULYHNRNJTE-DHZHZOJONA-N | CAS Common Chemistry |
| Melting Point | 115.5-116.6 °C | CAS Common Chemistry |
| Name | Cilnidipine | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 117.0 Ų | RDKit |
| 112.16 Ų | chempirical lib | |
| LogP | 4.275800000000004 | RDKit |
| 4.2758 | RDKit | |
| Molar Refractivity | 133.64309999999995 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2593 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 492.189651236 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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 = 492.53 g/mol. Edit any field — others recompute live.
