Benidipine HCl is a hydrochloride salt form of benidipine which is a dihydropyridine calcium channel blocker.
A calcium channel protein inhibitor.
| Canonical Smiles | CC1=C(C(C(=C(N1)C)C(=O)OC2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC.Cl |
|---|---|
| IUPAC Name | 5-O-[(3R)-1-benzylpiperidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride |
| InChIKey | KILKDKRQBYMKQX-MIPPOABVSA-N |
| INCHI | 1S/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-;/m1./s1 |
| Isomeric SMILES | CC1=C([C@H](C(=C(N1)C)C(=O)O[C@@H]2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC.Cl |
| WGK Germany | 3 |
| RTECS | DE1590000 |
| Molecular Weight | 542.02 |
| Reaxy-Rn | 6679071 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6679071&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Piperidines |
| Subclass | Benzylpiperidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-benzylpiperidines |
| Alternative Parents | Dihydropyridinecarboxylic acids and derivatives Nitrobenzenes Phenylmethylamines Benzylamines Nitroaromatic compounds Aralkylamines Dicarboxylic acids and derivatives Vinylogous amides Methyl esters Enoate esters Trialkylamines Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Dialkylamines Organic oxoazanium compounds Enamines Organopnictogen compounds Organic zwitterions Organic oxides Carbonyl compounds Hydrochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | N-benzylpiperidine - Nitrobenzene - Dihydropyridinecarboxylic acid derivative - Phenylmethylamine - Nitroaromatic compound - Benzylamine - Dihydropyridine - Aralkylamine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Hydropyridine - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Tertiary amine - Carboxylic acid ester - Tertiary aliphatic amine - Organic nitro compound - C-nitro compound - Amino acid or derivatives - Carboxylic acid derivative - Secondary aliphatic amine - Azacycle - Enamine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Secondary amine - Hydrochloride - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Amine - Organic zwitterion - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom. |
| External Descriptors | Not available |
| Sensitivity | Heat Sensitive |
|---|---|
| Melt Point(°C) | 199-201°C |
| Molecular Weight | 542.000 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 8 |
| Exact Mass | 541.198 Da |
| Monoisotopic Mass | 541.198 Da |
| Topological Polar Surface Area | 114.000 Ų |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Complexity | 933.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 2 |
