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

CAS: 2373-31-1 Cat. No.: H156924 Fórmula: C₁₀H₈O₃ Peso molecular: 176.17 Número CE: 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

Sinónimos

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 |

Especificações e pureza

≥98%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%(GC)

Nomes e identificadores

Pubchem Sid

504754942

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754942

Sorrisos canónicos

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

SMILES isoméricas

CC1=CC(=O)OC2=C1C=C(C=C2)O

Peso molecular

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
    • Classe Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 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
• Descrição: 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

Alvos associados (humanos)

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

Mecanismos de ação

Propriedades químicas e físicas

• Ponto de fusão (°C): 248 °C
• Peso molecular: 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