Merck-22-6 - ≥98% , CAS No.612847-42-4

CAS: 612847-42-4 Cat. No.: M1323077 PubChem CID: 10240275

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Tipo de acción

ACTIVATOR

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCN(CC)CCNC(=O)C1=CC2=C(C=C1)N=C(C(=N2)C3=CC=C(C=C3)CN4CCC(CC4)N5C6=CC=CC=C6NC5=O)C7=CC=CC=C7
• IUPAC Name: N-[2-(diethylamino)ethyl]-3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide
• InChIKey: HBCHTLGWXPVWDF-UHFFFAOYSA-N
• INCHI: 1S/C40H43N7O2/c1-3-45(4-2)25-22-41-39(48)31-18-19-33-35(26-31)43-38(37(42-33)29-10-6-5-7-11-29)30-16-14-28(15-17-30)27-46-23-20-32(21-24-46)47-36-13-9-8-12-34(36)44-40(47)49/h5-19,26,32H,3-4,20-25,27H2,1-2H3,(H,41,48)(H,44,49)
• Isómeros SMILES: CCN(CC)CCNC(=O)C1=CC2=C(C=C1)N=C(C(=N2)C3=CC=C(C=C3)CN4CCC(CC4)N5C6=CC=CC=C6NC5=O)C7=CC=CC=C7
• CAS alternativo: 612847-42-4
• PubChem CID: 10240275

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Quinoxalines Benzimidazoles Benzylamines Phenylmethylamines Aralkylamines Pyrazines N-substituted imidazoles Heteroaromatic compounds Amino acids and derivatives Ureas Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzylpiperidine - Diazanaphthalene - Quinoxaline - Benzimidazole - Benzylamine - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - N-substituted imidazole - Pyrazine - Benzenoid - Heteroaromatic compound - Azole - Imidazole - Tertiary amine - Secondary carboxylic acid amide - Urea - Tertiary aliphatic amine - Amino acid or derivatives - Carboxamide group - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 653.800 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 653.348 Da
• Monoisotopic Mass: 653.348 Da
• Topological Polar Surface Area: 93.700 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 1060.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 1