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Molecule
(-)-Amlodipine
CAS: 103129-82-4 · C20H25ClN2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103129-82-4
- Molecular Formula
- C20H25ClN2O5
- Molecular Mass
- 408.88 g/mol
Identifiers
CAS Registry Number
103129-82-4
SMILES
CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl
InChI Key
HTIQEAQVCYTUBX-KRWDZBQOSA-N
InChI
InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m0/s1
Names and Synonyms
- (-)-Amlodipine Synonym
- 3,5-Pyridinedicarboxylic acid, 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester, (4S)- Synonym
- 3,5-Pyridinedicarboxylic acid, 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester, (S)- Synonym
- (-)-Amlodipine Synonym
- l-Amlodipine Synonym
- (S)-(-)-Amlodipine Synonym
- (S)-Amlodipine Synonym
- Levoamlodipine Synonym
- Lodien Synonym
- Levamlodipine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 408.88 g/mol | CAS Common Chemistry |
| 408.88200000000006 g/mol | RDKit | |
| 408.882 g/mol | RDKit | |
| 408.879 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1=C(NC(=C(C(=O)OCC)C1C=2C=CC=CC2Cl)COCCN)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HTIQEAQVCYTUBX-KRWDZBQOSA-N | CAS Common Chemistry |
| Name | (-)-Amlodipine | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 99.88000000000001 Ų | RDKit |
| 99.88 Ų | RDKit | |
| LogP | 2.266300000000001 | RDKit |
| 2.2663 | RDKit | |
| Molar Refractivity | 105.57710000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 408.14519958 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 408.88 g/mol. Edit any field — others recompute live.
