WAY-658675 - ≥98% , CAS No.545382-94-3

CAS: 545382-94-3 Cat. No.: W417913 Fórmula: C₁₆H₁₇ClN₄O Peso molecular: 316.79 PubChem CID: 5163593

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Visão geral

insecticides or fungicides

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Propriedades do produto

• ALogP: 2.314
• Ligação rotativa: 3

Nomes e identificadores

• Pubchem Sid: 504763245
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763245
• Sorrisos canónicos: C1CN(CCN1C2=NC=CC=N2)C(=O)CC3=CC=C(C=C3)Cl
• IUPAC Name: 2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
• InChIKey: ONKTTXQXYKXKQV-UHFFFAOYSA-N
• INCHI: 1S/C16H17ClN4O/c17-14-4-2-13(3-5-14)12-15(22)20-8-10-21(11-9-20)16-18-6-1-7-19-16/h1-7H,8-12H2
• SMILES isoméricas: C1CN(CCN1C2=NC=CC=N2)C(=O)CC3=CC=C(C=C3)Cl
• PubChem CID: 5163593
• Peso molecular: 316.79

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Phenylacetamides Dialkylarylamines Chlorobenzenes Aminopyrimidines and derivatives Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylacetamide - Dialkylarylamine - Aminopyrimidine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Amine - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
• 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

Propriedades químicas e físicas

• DMSO (mM) Solubilidade máxima: 10
• Peso molecular: 316.780 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 316.109 Da
• Monoisotopic Mass: 316.109 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 359.000
• 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