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Molecule
Benidipine Hydrochloride
CAS: 91599-74-5 · C28H32ClN3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91599-74-5
- Molecular Formula
- C28H32ClN3O6
- Molecular Mass
- 542.03 g/mol
Identifiers
CAS Registry Number
91599-74-5
SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1.Cl
InChI Key
KILKDKRQBYMKQX-QABSGUMLNA-N
InChI
InChI=1/C28H31N3O6.ClH/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20;/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3;1H/t23-,26-;/s2
Names and Synonyms
- Benidipine Hydrochloride Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-methyl 5-[(3R)-1-(phenylmethyl)-3-piperidinyl] ester, hydrochloride (1:1), (4R)-rel- Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 1-(phenylmethyl)-3-piperidinyl ester, monohydrochloride, (R*,R*)-(±)- Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl (3R)-1-(phenylmethyl)-3-piperidinyl ester, monohydrochloride, (4R)-rel- Synonym
- Benidipine hydrochloride Synonym
- (±)-Benidipine hydrochloride Synonym
- KW 3049 Synonym
- Coniel Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 542.03 g/mol | CAS Common Chemistry |
| 542.0320000000003 g/mol | RDKit | |
| 542.032 g/mol | RDKit | |
| 542.029 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)C1=C(NC(=C(C(=O)OC2CN(CC=3C=CC=CC3)CCC2)C1C=4C=CC=C(C4)N(=O)=O)C)C | CAS Common Chemistry |
| InChI | InChI=1/C28H31N3O6.ClH/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20;/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3;1H/t23-,26-;/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=KILKDKRQBYMKQX-QABSGUMLNA-N | CAS Common Chemistry |
| Melting Point | 199.4-200.4 °C | CAS Common Chemistry |
| Name | Benidipine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 111.00999999999999 Ų | RDKit |
| 111.01 Ų | RDKit | |
| 105.94 Ų | chempirical lib | |
| LogP | 4.6322000000000045 | RDKit |
| 4.6322 | RDKit | |
| 4.48 | chempirical lib | |
| Molar Refractivity | 144.47009999999983 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 541.197963424 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 542.03 g/mol. Edit any field — others recompute live.
