K 22 - ≥98%(HPLC) , CAS No.2141978-86-9

CAS: 2141978-86-9 Cat. No.: K287146 Formula: C₂₇H₂₅BrN₂O₃ Molecular Weight: 505.41 PubChem CID: 5433970

GRADE & PURITY ≥98%(HPLC)

Synonyms

N-[(1Z)-1-[[4-(4-Bromophenyl)-4-hydroxy-1-piperidinyl]carbonyl]-2-phenylethenyl]benzamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

N-[(1Z)-1-[[4-(4-Bromophenyl)-4-hydroxy-1-piperidinyl]carbonyl]-2-phenylethenyl]benzamide

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Viral RNA synthesis inhibitor; targets membrane-bound coronaviral RNA replication by inhibiting double membrane vesicle (DMV) formation. Inhibits HCoV-229E infection of MRC-5 cells in a plaque forming assay (IC50= 0.7 μM). Also inhibits HCoV-229E and MERS

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1CN(CCC1(C2=CC=C(C=C2)Br)O)C(=O)C(=CC3=CC=CC=C3)NC(=O)C4=CC=CC=C4
• IUPAC Name: N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• InChIKey: CMBUSPXASRNJHI-CLCOLTQESA-N
• INCHI: 1S/C27H25BrN2O3/c28-23-13-11-22(12-14-23)27(33)15-17-30(18-16-27)26(32)24(19-20-7-3-1-4-8-20)29-25(31)21-9-5-2-6-10-21/h1-14,19,33H,15-18H2,(H,29,31)/b24-19-
• Isomeric SMILES: C1CN(CCC1(C2=CC=C(C=C2)Br)O)C(=O)/C(=C/C3=CC=CC=C3)/NC(=O)C4=CC=CC=C4
• PubChem CID: 5433970
• Molecular Weight: 505.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Hippuric acids and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Cinnamic acids and derivatives Phenylpiperidines N-acylpiperidines Benzoyl derivatives Bromobenzenes Aryl bromides Tertiary carboxylic acid amides Tertiary alcohols Secondary carboxylic acid amides Azacyclic compounds Organobromides Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Cinnamic acid or derivatives - Phenylpiperidine - Alpha-amino acid or derivatives - N-acyl-piperidine - Benzoyl - Bromobenzene - Halobenzene - Piperidine - Aryl bromide - Aryl halide - Tertiary alcohol - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Alcohol - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organohalogen compound - Organobromide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
• 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

Associated Targets(Human)

A549 (127892 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HEL 299 (144 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 50.54, Max Conc. mM: 100
• Molecular Weight: 505.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 504.105 Da
• Monoisotopic Mass: 504.105 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 696.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

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.

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 2141978-86-9, the molecular formula is C??H??BrN?O?, and the molecular weight is 505.41 g/mol. InChIKey CMBUSPXASRNJHI-CLCOLTQESA-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.