6-Hydroxycoumarin - ≥98% , CAS No.6093-68-1

CAS: 6093-68-1 Cat. No.: H156920 Fórmula: C₉H₆O₃ Peso molecular: 162.14 Número CE: 628-689-9

GRADE & PURITY ≥98%

Synonyms

N12041 | AKOS005258623 | Tubastatin A(free base) | 7FS6H939K6 | CCG-266293 | 6-hydroxychromen-2-one | 6-Hydroxycoumaran | H1327 | SY051111 | NSC226192 | NSC-226192 | BDBM50327651 | InChI=1/C9H6O3/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5,10 | 6-Hydroxy-2H-chro

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

N12041 | AKOS005258623 | Tubastatin A(free base) | 7FS6H939K6 | CCG-266293 | 6-hydroxychromen-2-one | 6-Hydroxycoumaran | H1327 | SY051111 | NSC226192 | NSC-226192 | BDBM50327651 | InChI=1/C9H6O3/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5,10 | 6-Hydroxy-2H-chro

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 488187182
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187182
• Sorrisos canónicos: C1=CC2=C(C=CC(=O)O2)C=C1O
• IUPAC Name: 6-hydroxychromen-2-one
• InChIKey: CJIJXIFQYOPWTF-UHFFFAOYSA-N
• INCHI: 1S/C9H6O3/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5,10H
• SMILES isoméricas: C1=CC2=C(C=CC(=O)O2)C=C1O
• WGK Alemanha: 3
• Peso molecular: 162.14
• Reaxy-Rn: 128038
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=128038&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)

CA12 Tclin Carbonic anhydrase 12 (2 Activities)

Discover Target: CA12

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

CA9 Tclin Carbonic anhydrase 9 (2 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

AKR1B1 Tclin Aldose reductase (1404 Activities)

Discover Target: AKR1B1

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

SORD Tchem Sorbitol dehydrogenase (133 Activities)

Discover Target: SORD

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

CA12 Tclin Carbonic anhydrase XII (6231 Activities)

Discover Target: CA12

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

COLO 205 (50209 Activities)

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SK-MEL-28 (48833 Activities)

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SK-MEL3 (228 Activities)

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A549 (127892 Activities)

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

MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)

Discover Target: MCL1

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

Alvos associados (não humanos)

Aspergillus flavus (8875 Activities)

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Aspergillus fumigatus (16427 Activities)

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Influenza A virus (11224 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Ponto de fusão (°C): 249-253°C
• Peso molecular: 162.140 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 162.032 Da
• Monoisotopic Mass: 162.032 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 222.000
• 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

Referências

1. Wei Yang, Chenyuan Weng, Xiaoyun Li, Wei Xu, Jianwen Fei, Junli Hong, Jun Zhang, Wanying Zhu, Xuemin Zhou.  (2021)  An “on-off” ratio photoluminescence sensor based on catalytically induced PET effect by Fe3O4 NPs for the determination of coumarin.  FOOD CHEMISTRY,      [PMID:34425336] [10.1016/j.foodchem.2021.130838]

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 6093-68-1, the molecular formula is C9H6O3, and the molecular weight is 162.14 g/mol. InChIKey CJIJXIFQYOPWTF-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.