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

CAS: 205749-56-0 Cat. No.: W416757 분자식: C₁₃H₁₂N₂O₃ 분자량: 244.25 PubChem CID: 2249051

GRADE & PURITY ≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

plant growth-regulatory activity

Specifications

사양 및 순도

≥95%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥95%

제품 특성

ALogP

1.069

HBD 수

2

회전 가능한 결합

4

이름과 식별자

Pubchem Sid

528767731

정식 스마일

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)

이성체 SMILES

C1=CC=C(C=C1)NC(=O)C(=O)NCC2=CC=CO2

PubChem CID

2249051

분자량

244.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 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
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• DMSO(mM) 최대 용해도: 10
• 분자량: 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