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

Spezifikationen & Reinheit

≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

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

Aktionsart

ACTIVATOR

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

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)

Isomere 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

Alternative CAS-Nummer

612847-42-4

PubChem CID

10240275

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: 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
• 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

• Molekulargewicht: 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. 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 612847-42-4. InChIKey HBCHTLGWXPVWDF-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.