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Nitrendipine
CAS: 39562-70-4 | C18H20N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39562-70-4
Molecular Formula:
C18H20N2O6
Molecular Mass:
360.37 g/mol
Names and Synonyms:
Nitrendipine
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, ethyl methyl ester
BAY-e 5009
Nitrendipine
Bayotensin
Baypress
(±)-BAY E 5009
(±)-Nitrendipine
Nitrepin
Nitrendipin
Bylotensin
Deiten
Nidrel
Cardif
Baylotensin
Identifiers:
SMILES:
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
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
Key Properties
Melting Point
158 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 360.37 g/mol | CAS Common Chemistry |
| 360.36600000000004 g/mol | RDKit | |
| 360.13213635999995 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 |
| LogP | 2.5657000000000005 | RDKit |
| Molar Refractivity | 93.02210000000004 | RDKit |
