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Molecule
3,5-Pyridinedicarboxylic Acid, 4-(2,3-Dichlorophenyl)-1,4-Dihydro-2,6-Dimethyl-, 3-Methyl 5-[(1-Oxobutoxy)Methyl] Ester
CAS: 167221-71-8 · C21H23Cl2NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 167221-71-8
- Molecular Formula
- C21H23Cl2NO6
- Molecular Mass
- 456.32 g/mol
Identifiers
CAS Registry Number
167221-71-8
SMILES
CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChI Key
KPBZROQVTHLCDU-UHFFFAOYSA-N
InChI
InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,18,24H,5,7,10H2,1-4H3
Names and Synonyms
- 3,5-Pyridinedicarboxylic Acid, 4-(2,3-Dichlorophenyl)-1,4-Dihydro-2,6-Dimethyl-, 3-Methyl 5-[(1-Oxobutoxy)Methyl] Ester Systematic Name
- 3,5-Pyridinedicarboxylic acid, 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-, 3-methyl 5-[(1-oxobutoxy)methyl] ester Synonym
- 3,5-Pyridinedicarboxylic acid, 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-, methyl (1-oxobutoxy)methyl ester Synonym
- Clevidipine Synonym
- rac-Clevidipine Synonym
- Clevelox Synonym
- H 324/38 Synonym
- Cleviprex Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 456.32 g/mol | CAS Common Chemistry |
| 456.3220000000001 g/mol | RDKit | |
| 456.322 g/mol | RDKit | |
| 456.316 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1=C(NC(=C(C(=O)OCOC(=O)CCC)C1C=2C=CC=C(Cl)C2Cl)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,18,24H,5,7,10H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KPBZROQVTHLCDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Pyridinedicarboxylic acid, 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-, 3-methyl 5-[(1-oxobutoxy)methyl] ester | CAS Common Chemistry |
| Heavy Atom Count | 30 | 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 | 4.245200000000003 | RDKit |
| 4.2452 | RDKit | |
| 4.3 | chempirical lib | |
| Molar Refractivity | 111.71370000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 455.090242816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 456.32 g/mol. Edit any field — others recompute live.
