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Molecule
Nilvadipine
CAS: 75530-68-6 · C19H19N3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 75530-68-6
- Molecular Formula
- C19H19N3O6
- Molecular Mass
- 385.38 g/mol
Identifiers
CAS Registry Number
75530-68-6
SMILES
COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChI Key
FAIIFDPAEUKBEP-UHFFFAOYSA-N
InChI
InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3
Names and Synonyms
- Nilvadipine Common Name
- 3,5-Pyridinedicarboxylic acid, 2-cyano-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-, 3-methyl 5-(1-methylethyl) ester Synonym
- FR 34235 Synonym
- FK 235 Synonym
- Nilvadipine Synonym
- (±)-Nilvadipine Synonym
- dl-Nilvadipine Synonym
- Nivadil Synonym
- SKF 102362 Synonym
- Escor Synonym
- Nivaldipine Synonym
- CL 287389 Synonym
- Nivadip Synonym
- 3-O-Methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 385.38 g/mol | CAS Common Chemistry |
| 385.3760000000001 g/mol | RDKit | |
| 385.376 g/mol | RDKit | |
| Canonical SMILES | N#CC=1NC(=C(C(=O)OC(C)C)C(C=2C=CC=C(C2)N(=O)=O)C1C(=O)OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FAIIFDPAEUKBEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148-150 °C | CAS Common Chemistry |
| Name | Nilvadipine | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 131.56 Ų | RDKit |
| LogP | 2.4578800000000003 | RDKit |
| 2.4579 | RDKit | |
| Molar Refractivity | 97.55610000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 385.127385328 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 385.38 g/mol. Edit any field — others recompute live.
