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Molecule
Pranidipine
CAS: 99522-79-9 · C25H24N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99522-79-9
- Molecular Formula
- C25H24N2O6
- Molecular Mass
- 448.48 g/mol
Identifiers
CAS Registry Number
99522-79-9
SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChI Key
XTFPDGZNWTZCMF-DHZHZOJONA-N
InChI
InChI=1/C25H24N2O6/c1-16-21(24(28)32-3)23(19-12-7-13-20(15-19)27(30)31)22(17(2)26-16)25(29)33-14-8-11-18-9-5-4-6-10-18/h4-13,15,23,26H,14H2,1-3H3/b11-8+
Names and Synonyms
- Pranidipine Common Name
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-methyl 5-[(2E)-3-phenyl-2-propen-1-yl] ester Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 3-phenyl-2-propenyl ester, (E)- Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl (2E)-3-phenyl-2-propenyl ester Synonym
- FRC 8411 Synonym
- OPC 13340 Synonym
- Pranidipine Synonym
- Acalas Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 448.48 g/mol | CAS Common Chemistry |
| 448.47500000000014 g/mol | RDKit | |
| 448.475 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pranidipine | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=C(NC(=C(C(=O)OCC=CC=2C=CC=CC2)C1C=3C=CC=C(C3)N(=O)=O)C)C | CAS Common Chemistry |
| InChI | InChI=1/C25H24N2O6/c1-16-21(24(28)32-3)23(19-12-7-13-20(15-19)27(30)31)22(17(2)26-16)25(29)33-14-8-11-18-9-5-4-6-10-18/h4-13,15,23,26H,14H2,1-3H3/b11-8+ | CAS Common Chemistry |
| InChI Key | InChIKey=XTFPDGZNWTZCMF-DHZHZOJONA-N | CAS Common Chemistry |
| Melting Point | 143.5-144.5 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Pranidipine | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 107.77000000000001 Ų | RDKit |
| 107.77 Ų | RDKit | |
| 102.93 Ų | chempirical lib | |
| LogP | 4.259200000000003 | RDKit |
| 4.2592 | RDKit | |
| Molar Refractivity | 122.82410000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 448.16343648799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 448.48 g/mol. Edit any field — others recompute live.
