SNAP 5089 - ≥98%(HPLC) , CAS No.157066-77-8

CAS: 157066-77-8 Cat. No.: S287131 Molecular Weight: 645.19 PubChem CID: 56972175

GRADE & PURITY ≥98%(HPLC)

Synonyms

5-[[[3-(4,4-Diphenyl-1-piperidinyl)propyl]amino]carbonyl]-1,4-dihydro-2,6-dimethyl-4-(4-nitrophenyl)-3-pyridinecarboxylic acid methyl ester hydrochloride

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

5-[[[3-(4, 4-Diphenyl-1-piperidinyl)propyl]amino]carbonyl]-1, 4-dihydro-2, 6-dimethyl-4-(4-nitrophenyl)-3-pyridinecarboxylic acid methyl ester hydrochloride

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Subtype-selectiveα1A-adrenoceptor antagonist that displays > 600-fold selectivity over other adrenoceptors (Kivalues are 0.35, 220, 370, 540, 800 and 1200 nM forα1A, α1B, α2C, α1D, α2Bandα2Asubtypes respectively and 540 nM for L-type Ca2+channels). Inhibits n

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)NCCCN3CCC(CC3)(C4=CC=CC=C4)C5=CC=CC=C5.Cl
• IUPAC Name: methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride
• InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
• INCHI: 1S/C36H40N4O5.ClH/c1-25-31(33(32(26(2)38-25)35(42)45-3)27-15-17-30(18-16-27)40(43)44)34(41)37-21-10-22-39-23-19-36(20-24-39,28-11-6-4-7-12-28)29-13-8-5-9-14-29;/h4-9,11-18,33,38H,10,19-24H2,1-3H3,(H,37,41);1H
• Isomeric SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)NCCCN3CCC(CC3)(C4=CC=CC=C4)C5=CC=CC=C5.Cl
• PubChem CID: 56972175
• Molecular Weight: 645.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenylpiperidines Dihydropyridinecarboxylic acids and derivatives Nitrobenzenes Nitroaromatic compounds Aralkylamines Vinylogous amides Enoate esters Methyl esters Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Dialkylamines Organic oxoazanium compounds Enamines Monocarboxylic acids and derivatives Organic zwitterions Organic oxides Hydrocarbon derivatives Hydrochlorides Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Phenylpiperidine - Dihydropyridinecarboxylic acid derivative - Nitrobenzene - Nitroaromatic compound - Dihydropyridine - Aralkylamine - Hydropyridine - Piperidine - Methyl ester - Vinylogous amide - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Secondary aliphatic amine - Enamine - Monocarboxylic acid or derivatives - Azacycle - Organic oxoazanium - Carboxylic acid derivative - Organic salt - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Amine - Hydrochloride - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 64.52, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 64.52, Max Conc. mM: 100
• Molecular Weight: 645.200 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 644.277 Da
• Monoisotopic Mass: 644.277 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 1090.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3