7-Fluoro-4-hydroxycoumarin - ≥97% , CAS No.2145-27-9

CAS: 2145-27-9 Cat. No.: F486887 Molecular Weight: 180.13 EC Number: 663-623-2

GRADE & PURITY ≥97%

Synonyms

7-Fluoro-4-hydroxy-2H-1-benzopyran-2-one | 7-fluoro-2-hydroxy-4h-chromen-4-one | AS-65486 | 7-FLUORO-4-HYDROXYCHROMEN-2-ONE | SY130835 | 7-Fluoro-4-hydroxy-2H-chromen-2-one | AMY1211 | Z1255458510 | D76211 | FSWKHPJLMMGTBV-UHFFFAOYSA-N | 7-Fluoro-4-hydrox

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

Description

Reactant for:Enantioselective synthesis of polycyclic coumarins via in situ formed primary amine-imine-catalyzed asymmetric Michael addition to cyclic enonesPreparation of dicoumarol analogs as inhibitors of human NAD(P)H quinone oxidoreductase-1 (NQO1) as agents active against human pancreatic and colon cancer cellsImidazolidinecarboxylic acid-catalyzed asymmetric Michael reaction with unsaturated ketones in a highly atom-economic catalytic one-step formation of optically active warfarin anticoagulantAsymmetric synthesis of functionalized α-keto esters and their hemiketal and hemiaminal derivatives via direct Michael addition with unsaturated α-keto esters catalyzed by bisoxazoline-copper(II) complexes

Specifications

Synonyms

7-Fluoro-4-hydroxy-2H-1-benzopyran-2-one | 7-fluoro-2-hydroxy-4h-chromen-4-one | AS-65486 | 7-FLUORO-4-HYDROXYCHROMEN-2-ONE | SY130835 | 7-Fluoro-4-hydroxy-2H-chromen-2-one | AMY1211 | Z1255458510 | D76211 | FSWKHPJLMMGTBV-UHFFFAOYSA-N | 7-Fluoro-4-hydrox

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504771378
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771378
• Canonical Smiles: C1=CC2=C(C=C1F)OC(=O)C=C2O
• IUPAC Name: 7-fluoro-4-hydroxychromen-2-one
• InChIKey: FSWKHPJLMMGTBV-UHFFFAOYSA-N
• INCHI: 1S/C9H5FO3/c10-5-1-2-6-7(11)4-9(12)13-8(6)3-5/h1-4,11H
• Isomeric SMILES: C1=CC2=C(C=C1F)OC(=O)C=C2O
• WGK Germany: 3
• Molecular Weight: 180.13
• Reaxy-Rn: 1311056
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1311056&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Benzenoids Aryl fluorides Vinylogous acids Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-hydroxycoumarin - Benzopyran - 1-benzopyran - Pyranone - Aryl fluoride - Aryl halide - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous acid - Lactone - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-position the coumarin skeleton.
• 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

• Sensitivity: Light ，Heat and Moisture sensitive
• Molecular Weight: 180.130 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 180.022 Da
• Monoisotopic Mass: 180.022 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 262.000
• 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