WAY-647802 - ≥98% , CAS No.852225-20-8

CAS: 852225-20-8 Cat. No.: W418256 Molecular Weight: 250.25386 PubChem CID: 4780686

GRADE & PURITY ≥98%

Synonyms

1-[4-(6-nitropyridin-3-yl)piperazin-1-yl]ethan-1-one | 1-[4-(6-nitro-3-pyridinyl)-1-piperazinyl]Ethanone | 1-[4-(6-Nitro-pyridin-3-yl)-piperazin-1-yl]-ethanone | 1-(4-(6-nitropyridin-3-yl)piperazin-1-yl)ethanone

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

EGFR or/and ALK inhibitors; antiproliferative agents; CDK4 and 6 inhibitors ; Wnt signaling modulators; protein kinase inhibitors;

Specifications

Synonyms

1-[4-(6-nitropyridin-3-yl)piperazin-1-yl]ethan-1-one | 1-[4-(6-nitro-3-pyridinyl)-1-piperazinyl]Ethanone | 1-[4-(6-Nitro-pyridin-3-yl)-piperazin-1-yl]-ethanone | 1-(4-(6-nitropyridin-3-yl)piperazin-1-yl)ethanone

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Product Properties

• ALogP: 0.492
• Rotatable Bond: 2

Names and Identifiers

• Pubchem Sid: 504763129
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763129
• Canonical Smiles: CC(=O)N1CCN(CC1)C2=CN=C(C=C2)[N+](=O)[O-]
• IUPAC Name: 1-[4-(6-nitropyridin-3-yl)piperazin-1-yl]ethanone
• InChIKey: XRKWOGZOQWSBCT-UHFFFAOYSA-N
• INCHI: 1S/C11H14N4O3/c1-9(16)13-4-6-14(7-5-13)10-2-3-11(12-8-10)15(17)18/h2-3,8H,4-7H2,1H3
• Isomeric SMILES: CC(=O)N1CCN(CC1)C2=CN=C(C=C2)[N+](=O)[O-]
• PubChem CID: 4780686
• Molecular Weight: 250.25386

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Nitroaromatic compounds Dialkylarylamines Aminopyridines and derivatives Imidolactams Tertiary carboxylic acid amides Acetamides Heteroaromatic compounds Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic salts Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aminopyridine - Pyridine - Imidolactam - Tertiary carboxylic acid amide - Heteroaromatic compound - Acetamide - Organic nitro compound - Carboxamide group - C-nitro compound - Tertiary amine - Amino acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Azacycle - Organic oxoazanium - Organic salt - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 250.250 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 250.107 Da
• Monoisotopic Mass: 250.107 Da
• Topological Polar Surface Area: 82.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 323.000
• 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