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

CAS: 157066-77-8 Cat. No.: S287131 Fórmula: C₃₆H₄₀N₄O₅.HCl Peso molecular: 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

Sinónimos

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

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

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

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%(HPLC)

Nombres e identificadores

Sonrisas canónicas

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

Isómeros 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

Peso molecular

645.19

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 64.52, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 64.52, Max Conc. mM: 100
• Peso molecular: 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

Preguntas frecuentes

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 157066-77-8, the molecular formula is C??H??N?O?.HCl, and the molecular weight is 645.19 g/mol. InChIKey MXELDPKESKXREN-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.