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Benidipine HCl - 10mM in DMSO, high purity , CAS No.91599-74-5
Long-acting L-, N- and T-type Ca 2+ channel blocker
Basic Description
Synonyms
benidipine hydrochloride | 91599-74-5 | BENIDIPINE HCl | Benidipine (hydrochloride) | rac Benidipine hydrochloride | KW-3049 | Benidipine hydrochloride [JAN] | Coniel | 129262-07-3 | 0A6746FWDL | DTXSID2049050 | KW 3049 | 91599-74-5 (HCl) | 3-((R)-1-benzylpiperidin-3-yl) 5-methyl
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 Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Benidipine HCl is a hydrochloride salt form of benidipine which is a dihydropyridine calcium channel blocker.
Taxonomic Classification
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.
Names and Identifiers
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
INCHI
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
InChIKey
KILKDKRQBYMKQX-MIPPOABVSA-N
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
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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
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
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