Ethyl 7-Hydroxycoumarin-3-carboxylate - ≥98% , CAS No.6093-71-6

CAS: 6093-71-6 Cat. No.: E156492 Fórmula: C₁₂H₁₀O₅ Peso molecular: 234.21

GRADE & PURITY ≥98%

Synonyms

YZ9 | E1017 | 3-CARBETHOXYUMBELIFERONE | BIM-0006912.P001 | HMS1679D11 | 2H-1-Benzopyran-3-carboxylic acid, 7-hydroxy-2-oxo-, ethyl ester | NCGC00379249-01 | Oprea1_714483 | SCHEMBL1406240 | Ethyl 3-umbelliferylcarboxylate | ethyl 7-hydroxy-2-oxochromene-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

YZ9 | E1017 | 3-CARBETHOXYUMBELIFERONE | BIM-0006912.P001 | HMS1679D11 | 2H-1-Benzopyran-3-carboxylic acid, 7-hydroxy-2-oxo-, ethyl ester | NCGC00379249-01 | Oprea1_714483 | SCHEMBL1406240 | Ethyl 3-umbelliferylcarboxylate | ethyl 7-hydroxy-2-oxochromene-

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

PFKFB3 (6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase) inhibitor (IC 50 = 0.18 µM). Competitively inhibits Fru-6-P (K i = 94 nM). Inhibits cell growth (GI 50 = 2.7 µM) in a XTT-based in vitro toxicology assay.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

INHIBITOR

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

504763528

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763528

Sorrisos canónicos

CCOC(=O)C1=CC2=C(C=C(C=C2)O)OC1=O

IUPAC Name

ethyl 7-hydroxy-2-oxochromene-3-carboxylate

InChIKey

IETDBZQIWIJQJG-UHFFFAOYSA-N

INCHI

1S/C12H10O5/c1-2-16-11(14)9-5-7-3-4-8(13)6-10(7)17-12(9)15/h3-6,13H,2H2,1H3

SMILES isoméricas

CCOC(=O)C1=CC2=C(C=C(C=C2)O)OC1=O

Peso molecular

234.21

Reaxy-Rn

238042

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=238042&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: 7-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-hydroxycoumarin - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Lactone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 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

Alvos associados (humanos)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

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

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

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

MIF Tchem Macrophage migration inhibitory factor (979 Activities)

Discover Target: MIF

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

HeLa (62764 Activities)

Explore this target

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

PFKFB3 Tchem 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (1469 Activities)

Discover Target: PFKFB3

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

Alvos associados (não humanos)

Hsd11b1 11-beta-hydroxysteroid dehydrogenase 1 (202 Activities)

Discover Target: Hsd11b1

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Hsd11b2 11-beta-hydroxysteroid dehydrogenase 2 (82 Activities)

Discover Target: Hsd11b2

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de ação

Propriedades químicas e físicas

• Sensibilidade: Heat sensitive
• Ponto de fusão (°C): 170-174℃
• Peso molecular: 234.200 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 234.053 Da
• Monoisotopic Mass: 234.053 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 360.000
• 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