7-Hydroxychroman-4-one - ≥97% , CAS No.76240-27-2

CAS: 76240-27-2 Cat. No.: H194950 Molecular Weight: 164.16 EC Number: 821-143-2

GRADE & PURITY ≥97%

Synonyms

7-hydroxy-2,3-dihydro-4H-chromen-4-one | 2,3-DIHYDRO-7-HYDROXY-4H-1-BENZOPYRAN-4-ONE | XJWBVGDAFGVJEG-UHFFFAOYSA-N | 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy- | 7-hydroxy-4-chromanone | 7-hydroxy-chroman-4-one | 7-hydroxychroman-4-one | AM9442 | SCHEM

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

7-hydroxy-2, 3-dihydro-4H-chromen-4-one | 2, 3-DIHYDRO-7-HYDROXY-4H-1-BENZOPYRAN-4-ONE | XJWBVGDAFGVJEG-UHFFFAOYSA-N | 4H-1-Benzopyran-4-one, 2, 3-dihydro-7-hydroxy- | 7-hydroxy-4-chromanone | 7-hydroxy-chroman-4-one | 7-hydroxychroman-4-one | AM9442 | SCHEM

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488196858
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196858
• Canonical Smiles: C1COC2=C(C1=O)C=CC(=C2)O
• IUPAC Name: 7-hydroxy-2,3-dihydrochromen-4-one
• InChIKey: XJWBVGDAFGVJEG-UHFFFAOYSA-N
• INCHI: 1S/C9H8O3/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-2,5,10H,3-4H2
• Isomeric SMILES: C1COC2=C(C1=O)C=CC(=C2)O
• Molecular Weight: 164.16
• Reaxy-Rn: 124511
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=124511&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Aryl alkyl ketones Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Aryl alkyl ketone - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkyl aryl ether - Benzenoid - Ketone - Oxacycle - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
• 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)

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 164.160 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 164.047 Da
• Monoisotopic Mass: 164.047 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 190.000
• 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