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

CAS: 91599-74-5 Cat. No.: B426916 Summenformel: C₂₈H₃₁N₃O₆·HCl Molekulargewicht: 542.02 EG-Nummer: 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

Übersicht

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

Specifications

Synonyme

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

Spezifikationen & Reinheit

10mM in DMSO

Biochemische und physiologische Mechanismen

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

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Namen und Kennungen

Pubchem Sid

528775713

Kanonisches Lächeln

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

Isomere 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 Deutschland

3

RTECS

DE1590000

Molekulargewicht

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
    • Klasse Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Heat Sensitive
• Schmelzpunkt (°C): 199-201°C
• Molekulargewicht: 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