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Molecule
Nitrendipine
CAS: 39562-70-4 · C18H20N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39562-70-4
- Molecular Formula
- C18H20N2O6
- Molecular Mass
- 360.37 g/mol
Identifiers
CAS Registry Number
39562-70-4
SMILES
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChI Key
PVHUJELLJLJGLN-UHFFFAOYSA-N
InChI
InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3
Names and Synonyms
- Nitrendipine Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, ethyl methyl ester Synonym
- BAY-e 5009 Synonym
- Nitrendipine Synonym
- Bayotensin Synonym
- Baypress Synonym
- (±)-BAY E 5009 Synonym
- (±)-Nitrendipine Synonym
- Nitrepin Synonym
- Nitrendipin Synonym
- Bylotensin Synonym
- Deiten Synonym
- Nidrel Synonym
- Cardif Synonym
- Baylotensin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 360.37 g/mol | CAS Common Chemistry |
| 360.36600000000004 g/mol | RDKit | |
| 360.366 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=C(NC(=C(C(=O)OCC)C1C=2C=CC=C(C2)N(=O)=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PVHUJELLJLJGLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158 °C | CAS Common Chemistry |
| Name | Nitrendipine | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 107.77000000000001 Ų | RDKit |
| 107.77 Ų | RDKit | |
| 102.93 Ų | chempirical lib | |
| LogP | 2.5657000000000005 | RDKit |
| 2.5657 | RDKit | |
| Molar Refractivity | 93.02210000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 360.13213635999995 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.
External Resources
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MW = 360.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H20N2O6.
