Back to Search
Molecule
Lacidipine
CAS: 103890-78-4 · C26H33NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 103890-78-4
- Molecular Formula
- C26H33NO6
- Molecular Mass
- 455.55 g/mol
Identifiers
CAS Registry Number
103890-78-4
SMILES
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C
InChI Key
GKQPCPXONLDCMU-CCEZHUSRSA-N
InChI
InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+
Names and Synonyms
- Lacidipine Synonym
- 3,5-Pyridinedicarboxylic acid, 4-[2-[(1E)-3-(1,1-dimethylethoxy)-3-oxo-1-propen-1-yl]phenyl]-1,4-dihydro-2,6-dimethyl-, 3,5-diethyl ester Synonym
- 3,5-Pyridinedicarboxylic acid, 4-[2-[3-(1,1-dimethylethoxy)-3-oxo-1-propenyl]phenyl]-1,4-dihydro-2,6-dimethyl-, diethyl ester, (E)- Synonym
- 3,5-Pyridinedicarboxylic acid, 4-[2-[(1E)-3-(1,1-dimethylethoxy)-3-oxo-1-propenyl]phenyl]-1,4-dihydro-2,6-dimethyl-, diethyl ester Synonym
- Lacidipine Synonym
- GR 43659X Synonym
- Caldine Synonym
- Lacirex Synonym
- Motens Synonym
- Lacipil Synonym
- GX 1048 Synonym
- Lacimen Synonym
- Midotens Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 455.55 g/mol | CAS Common Chemistry |
| 455.5510000000002 g/mol | RDKit | |
| 455.551 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)C=CC=1C=CC=CC1C2C(C(=O)OCC)=C(NC(=C2C(=O)OCC)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+ | CAS Common Chemistry |
| InChI Key | InChIKey=GKQPCPXONLDCMU-CCEZHUSRSA-N | CAS Common Chemistry |
| Melting Point | 174-175 °C | CAS Common Chemistry |
| Name | Lacidipine | 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 | 1 | RDKit |
| Topological Polar Surface Area | 90.92999999999999 Ų | RDKit |
| 90.93 Ų | RDKit | |
| LogP | 4.402500000000004 | RDKit |
| 4.4025 | RDKit | |
| 4.76 | chempirical lib | |
| Molar Refractivity | 125.86370000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4231 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 455.23078777599994 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
Convert
Quick conversion
MW = 455.55 g/mol. Edit any field — others recompute live.
