WAY-239196 - ≥95% , CAS No.205749-56-0

CAS: 205749-56-0 Cat. No.: W416757 Fórmula: C₁₃H₁₂N₂O₃ Peso molecular: 244.25 PubChem CID: 2249051

GRADE & PURITY ≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

plant growth-regulatory activity

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

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

Pureza

≥95%

Propriedades do produto

• ALogP: 1.069
• Contagem HBD: 2
• Ligação rotativa: 4

Nomes e identificadores

• Pubchem Sid: 528767731
• Sorrisos canónicos: C1=CC=C(C=C1)NC(=O)C(=O)NCC2=CC=CO2
• IUPAC Name: N-(furan-2-ylmethyl)-N'-phenyloxamide
• InChIKey: RDJAFCCUSXVLGX-UHFFFAOYSA-N
• INCHI: 1S/C13H12N2O3/c16-12(14-9-11-7-4-8-18-11)13(17)15-10-5-2-1-3-6-10/h1-8H,9H2,(H,14,16)(H,15,17)
• SMILES isoméricas: C1=CC=C(C=C1)NC(=O)C(=O)NCC2=CC=CO2
• PubChem CID: 2249051
• Peso molecular: 244.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Anilides N-arylamides Heteroaromatic compounds Furans Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Anilide - N-arylamide - Monocyclic benzene moiety - Benzenoid - Furan - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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: 244.250 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 244.085 Da
• Monoisotopic Mass: 244.085 Da
• Topological Polar Surface Area: 71.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 301.000
• 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