7-Ethynylcoumarin - ≥98% , CAS No.270088-04-5

CAS: 270088-04-5 Cat. No.: E404402 分子式: C₁₁H₆O₂ 分子量: 170.17

GRADE & PURITY ≥98%

Storage

Room temperature

概要

Maximum Absorption Wavelength:324(DMSO:CH3CN=1:1)nm

Specifications

仕様と純度

≥98%

保管条件

Room temperature

純度

≥98%

名前と識別子

• パブケム・シド: 488201665
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488201665
• カノニカル・スマイル: C#CC1=CC2=C(C=C1)C=CC(=O)O2
• IUPAC Name: 7-ethynylchromen-2-one
• InChIKey: NGKXZMHLZMPKFE-UHFFFAOYSA-N
• INCHI: 1S/C11H6O2/c1-2-8-3-4-9-5-6-11(12)13-10(9)7-8/h1,3-7H
• 異性体SMILES: C#CC1=CC2=C(C=C1)C=CC(=O)O2
• 分子量: 170.17
• Reaxy-Rn: 8902463
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8902463&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Benzenoids Heteroaromatic compounds Lactones Oxacyclic compounds Acetylides Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Acetylide - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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

作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 134 °C
• 分子量: 170.160 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 170.037 Da
• Monoisotopic Mass: 170.037 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 294.000
• 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