6,7-Dihydroxycoumeranone - ≥97% , CAS No.6272-27-1

CAS: 6272-27-1 Cat. No.: D354350 Formula: C₈H₆O₄ Molecular Weight: 166.13 EC Number: 228-459-4

GRADE & PURITY ≥97%

Synonyms

NSC 37408 | Coumaran-6,7-diol-3-one | 4-chloro-2-fluoro-benzoic acid | F3139-2620 | AC-14991 | 6,7-Dihydroxycoumeranone | 6,7-Dihydroxy-1-benzofuran-3(2H)-one # | VS-03547 | 6,7-Dihydroxy-3-coumaranone | NSC37408 | NSC-37408 | 6,7-dihydroxy-2,3-dihydro-1-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC 37408 | Coumaran-6,7-diol-3-one | 4-chloro-2-fluoro-benzoic acid | F3139-2620 | AC-14991 | 6,7-Dihydroxycoumeranone | 6,7-Dihydroxy-1-benzofuran-3(2H)-one # | VS-03547 | 6,7-Dihydroxy-3-coumaranone | NSC37408 | NSC-37408 | 6,7-dihydroxy-2,3-dihydro-1-

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Product Properties

pKa

pKₐ: 7.48 (Predicted)

Names and Identifiers

Pubchem Sid

488185861

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488185861

Canonical Smiles

C1C(=O)C2=C(O1)C(=C(C=C2)O)O

IUPAC Name

6,7-dihydroxy-1-benzofuran-3-one

InChIKey

ZDHCVQNIRWDINX-UHFFFAOYSA-N

INCHI

1S/C8H6O4/c9-5-2-1-4-6(10)3-12-8(4)7(5)11/h1-2,9,11H,3H2

Isomeric SMILES

C1C(=O)C2=C(O1)C(=C(C=C2)O)O

Molecular Weight

166.13

Reaxy-Rn

142594

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=142594&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Coumarans Aryl alkyl ketones Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Coumaran - Aryl ketone - Aryl alkyl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Benzenoid - Ketone - Ether - Oxacycle - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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)

PSMB5 Tclin Proteasome Macropain subunit MB1 (2451 Activities)

Discover Target: PSMB5

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POLK Tbio DNA polymerase kappa (8653 Activities)

Discover Target: POLK

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POLI Tchem DNA polymerase iota (116820 Activities)

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POLH Tchem DNA polymerase eta (21678 Activities)

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

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GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: n20D1.69 (Predicted)
• Boil Point(°C): ~433.3° C at 760 mmHg (Predicted)
• Melt Point(°C): 121.17° C (Predicted)
• Molecular Weight: 166.130 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 166.027 Da
• Monoisotopic Mass: 166.027 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 203.000
• 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

Frequently Asked Questions

How is this product shipped?

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

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 6272-27-1, the molecular formula is C8H6O4, and the molecular weight is 166.13 g/mol. InChIKey ZDHCVQNIRWDINX-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.