Benidipine HCl - 10mM in DMSO , CAS No.91599-74-5

CAS: 91599-74-5 Cat. No.: B426916 Molecular Weight: 542.02 EC Number: 663-500-3

GRADE & PURITY 10mM in DMSO

Synonyms

SMR000469192 | BCP0726000287 | benidipine hydrochloride | Benidipine (+-)-alpha-form hydrochloride | 6-methyl-2-methylsulfanyl-pyridine-3-carbonitrile | PD003133 | Q27236529 | (+-)-Benidipine hydrochloride | BCPP000347 | 3,5-Pyridinedicarboxylic acid, 1,4

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Benidipine HCl is a hydrochloride salt form of benidipine which is a dihydropyridine calcium channel blocker.
A calcium channel protein inhibitor.

Specifications

Synonyms

SMR000469192 | BCP0726000287 | benidipine hydrochloride | Benidipine (+-)-alpha-form hydrochloride | 6-methyl-2-methylsulfanyl-pyridine-3-carbonitrile | PD003133 | Q27236529 | (+-)-Benidipine hydrochloride | BCPP000347 | 3, 5-Pyridinedicarboxylic acid, 1, 4

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Benidipine hydrochloride is a hydrochloride salt form of benidipine which is a dihydropyridine calcium channel protein inhibitor and blocker. It also inhibits aldosterone-induced MCR activation. The compound is an antihypertensive agent.Long-acting L-, N-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• 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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Heat Sensitive
• Melt Point(°C): 199-201°C
• Molecular Weight: 542.000 g/mol
• 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

XLogP3