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Amlodipine Besylate
CAS: 111470-99-6 | C26H31ClN2O8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111470-99-6
Molecular Formula:
C26H31ClN2O8S
Molecular Weight:
567.0600000000002 g/mol
Names and Synonyms:
Amlodipine Besylate
Lodipressin
Regcor
Alopres
Amlovas
Cardilopin
Myodura
Alkapress
Amilo
AM Arya 5
Amlopers 5
Amlogard
Normodipine
Vazkor
Amlodin OD
Amlodis
(±)-Amlodipine besylate
Amlodipine benzenesulfonate salt
Antacal
Monopina
Amlor
Amlopin
Tensivask
Norvask
Norvas
Calchek
Amlosyn
Amdipin
Amdepin
Amlodin
Amcard
Lowrac
(±)-3-Ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate monobenzenesulfonate
Istin
Amlodipine benzenesulfonate
Norvasc
Amlodipine besylate
UK 48340-26
Benzenesulfonic acid, compd. with 3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate (1:1)
3,5-Pyridinedicarboxylic acid, 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester, monobenzenesulfonate
3,5-Pyridinedicarboxylic acid, 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester, benzenesulfonate (1:1)
Identifiers:
SMILES:
CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1
InChI:
InChI=1S/C20H25ClN2O5.C6H6O3S/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;7-10(8,9)6-4-2-1-3-5-6/h5-8,17,23H,4,9-11,22H2,1-3H3;1-5H,(H,7,8,9)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 567.0600000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 566.1489646319999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 38 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 9 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 9 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 154.25 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 3.199600000000002 | RDKit |
| molecular_mass | 567.06 g/mol | Legacy Database |
| cas-canonical-smile | O=C(OC)C1=C(NC(=C(C(=O)OCC)C1C=2C=CC=CC2Cl)COCCN)C.O=S(=O)(O)C=1C=CC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C20H25ClN2O5.C6H6O3S/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;7-10(8,9)6-4-2-1-3-5-6/h5-8,17,23H,4,9-11,22H2,1-3H3;1-5H,(H,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=ZPBWCRDSRKPIDG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 178-179 °C None | Legacy Database |
| cas-name | Amlodipine besylate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 141.83369999999985 | RDKit |
