8-Acetyl-7-hydroxycoumarin - ≥97% , CAS No.6748-68-1

CAS: 6748-68-1 Cat. No.: A469526 Formula: C₁₁H₈O₄ Peso molecolare: 204.18 Numero EC: 623-154-6

QUALITÀ & PUREZZA ≥97%

Synonyms

8-Acetyl-7-hydroxy-2H-1-benzopyran-2-one | 8-Acetyl-7-hydroxycoumarin | BDBM50332038 | 7-hydroxy-8-acetylcoumarin | Umbelliferone, 8-acetyl- | 2H-1-Benzopyran-2-one, 8-acetyl-7-hydroxy- | PD158651 | SCHEMBL4639845 | AN-829/13872055 | 8-acetyl-7-hydroxy-2H

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifiche

Sinonimi

8-Acetyl-7-hydroxy-2H-1-benzopyran-2-one | 8-Acetyl-7-hydroxycoumarin | BDBM50332038 | 7-hydroxy-8-acetylcoumarin | Umbelliferone, 8-acetyl- | 2H-1-Benzopyran-2-one, 8-acetyl-7-hydroxy- | PD158651 | SCHEMBL4639845 | AN-829/13872055 | 8-acetyl-7-hydroxy-2H

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

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Tipo di azione

INHIBITOR

Purezza

≥97%

Nomi e identificatori

Pubchem Sid

508810256

Sorrisi canonici

CC(=O)C1=C(C=CC2=C1OC(=O)C=C2)O

IUPAC Name

8-acetyl-7-hydroxychromen-2-one

InChIKey

XWYMACPLPPQCHC-UHFFFAOYSA-N

INCHI

1S/C11H8O4/c1-6(12)10-8(13)4-2-7-3-5-9(14)15-11(7)10/h2-5,13H,1H3

Isomeri SMILES

CC(=O)C1=C(C=CC2=C1OC(=O)C=C2)O

Peso molecolare

204.18

Reaxy-Rn

175360

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=175360&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 Acetophenones Aryl alkyl ketones Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-hydroxycoumarin - Benzopyran - 1-benzopyran - Acetophenone - Aryl alkyl ketone - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous acid - Ketone - Lactone - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrizione: 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

Obiettivi associati (umani)

CA9 Tclin Carbonic anhydrase 9 (1 Activities)

Discover Target: CA9

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

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

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

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

CA9 Tclin Carbonic anhydrase IX (8255 Activities)

Discover Target: CA9

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

Obiettivi associati (non umani)

Entamoeba histolytica (2676 Activities)

Explore this target

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di fusione (°C): 167-171 °C
• Peso molecolare: 204.180 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 204.042 Da
• Monoisotopic Mass: 204.042 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 321.000
• 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