6-Hydroxy-4-methylcoumarin - ≥98%(GC) , CAS No.2373-31-1

CAS: 2373-31-1 Cat. No.: H156924 Molecular Weight: 176.17 EC Number: 219-146-3

GRADE & PURITY ≥98%(GC)

Synonyms

DSSTox_CID_7923 | H1005 | H10797 | 8-chlorosulfonylquinoline | SR-01000452777-1 | 6-Hydroxy-4-methyl-2-benzopyrone | A878157 | HY-N6658 | 1-Methyl-6-hydroxy-cumarin | 6-hydroxy-4-methyl-2H-chromen-2-one | EINECS 219-146-3 | S9330 | GN69998000 | J-015196 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DSSTox_CID_7923 | H1005 | H10797 | 8-chlorosulfonylquinoline | SR-01000452777-1 | 6-Hydroxy-4-methyl-2-benzopyrone | A878157 | HY-N6658 | 1-Methyl-6-hydroxy-cumarin | 6-hydroxy-4-methyl-2H-chromen-2-one | EINECS 219-146-3 | S9330 | GN69998000 | J-015196 |

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504754942
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754942
• Canonical Smiles: CC1=CC(=O)OC2=C1C=C(C=C2)O
• IUPAC Name: 6-hydroxy-4-methylchromen-2-one
• InChIKey: IRUHWRSITUYICV-UHFFFAOYSA-N
• INCHI: 1S/C10H8O3/c1-6-4-10(12)13-9-3-2-7(11)5-8(6)9/h2-5,11H,1H3
• Isomeric SMILES: CC1=CC(=O)OC2=C1C=C(C=C2)O
• Molecular Weight: 176.17
• Reaxy-Rn: 144873
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=144873&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: Hydroxycoumarins
• Alternative Parents: 1-benzopyrans Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxycoumarin - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to 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

Associated Targets(Human)

AKR1B1 Tclin Aldose reductase (1404 Activities)

Discover Target: AKR1B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)

Discover Target: MTOR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 248 °C
• Molecular Weight: 176.170 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 176.047 Da
• Monoisotopic Mass: 176.047 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 257.000
• 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