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Molecule
Azelnidipine
CAS: 123524-52-7 · C33H34N4O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 123524-52-7
- Molecular Formula
- C33H34N4O6
- Molecular Mass
- 582.66 g/mol
Identifiers
CAS Registry Number
123524-52-7
SMILES
CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1
InChI Key
ZKFQEACEUNWPMT-UHFFFAOYSA-N
InChI
InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3
Names and Synonyms
- Azelnidipine Common Name
- 2-Amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl) 5-isopropyl ester Synonym
- 3,5-Pyridinedicarboxylic acid, 2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-, 3-[1-(diphenylmethyl)-3-azetidinyl] 5-(1-methylethyl) ester Synonym
- 3,5-Pyridinedicarboxylic acid, 2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-, 3-[1-(diphenylmethyl)-3-azetidinyl] 5-(1-methylethyl) ester, (±)- Synonym
- CS 905 Synonym
- 3-[1-(Diphenylmethyl)-3-azetidinyl] 5-isopropyl (±)-2-amino-1,4-dihydro-6-methyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate Synonym
- Azelnidipine Synonym
- Calblock Synonym
- 3-O-(1-Benzhydrylazetidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 582.66 g/mol | CAS Common Chemistry |
| 582.657 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)C)C1=C(NC(N)=C(C(=O)OC2CN(C2)C(C=3C=CC=CC3)C=4C=CC=CC4)C1C=5C=CC=C(C5)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZKFQEACEUNWPMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-98 °C | CAS Common Chemistry |
| Name | Azelnidipine | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 137.02999999999997 Ų | RDKit |
| 137.03 Ų | RDKit | |
| 131.96 Ų | chempirical lib | |
| LogP | 4.694500000000003 | RDKit |
| 4.6945 | RDKit | |
| Molar Refractivity | 160.29449999999966 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 582.2478348079999 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 = 582.66 g/mol. Edit any field — others recompute live.
