4-Hydroxy-3-benzylcoumarin , CAS No.15074-18-7

CAS: 15074-18-7 Cat. No.: H669269 Peso molecular: 252.26 Número EC: 837-860-9 PubChem CID: 54686112

Synonyms

4-Hydroxy-3-benzylcoumarin | 3-benzyl-4-hydroxy-2h-1-benzopyran-2-one | 3-Benzyl-4-hydroxy-2H-chromen-2-one | 3-benzyl-4-hydroxycoumarin | 3-Benzyl-4-hydroxy-chromen-2-one | 3-BENZYL-4-HYDROXYCHROMEN-2-ONE | Coumarin, 3-benzyl-4-hydroxy- | KV6AJ39594 | 4-

Storage

Room temperature

Specifications

Sinónimos

4-Hydroxy-3-benzylcoumarin | 3-benzyl-4-hydroxy-2h-1-benzopyran-2-one | 3-Benzyl-4-hydroxy-2H-chromen-2-one | 3-benzyl-4-hydroxycoumarin | 3-Benzyl-4-hydroxy-chromen-2-one | 3-BENZYL-4-HYDROXYCHROMEN-2-ONE | Coumarin, 3-benzyl-4-hydroxy- | KV6AJ39594 | 4-

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: 2.7

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)CC2=C(C3=CC=CC=C3OC2=O)O
• IUPAC Name: 3-benzyl-4-hydroxychromen-2-one
• InChIKey: AEIVRFFWQSJCAR-UHFFFAOYSA-N
• INCHI: 1S/C16H12O3/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11/h1-9,17H,10H2
• Isómeros SMILES: C1=CC=C(C=C1)CC2=C(C3=CC=CC=C3OC2=O)O
• PubChem CID: 54686112
• Peso molecular: 252.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Benzene and substituted derivatives Vinylogous acids Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-hydroxycoumarin - Benzopyran - 1-benzopyran - Pyranone - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous acid - Lactone - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-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

Objetivos asociados (humanos)

NQO1 Tchem NAD(P)H dehydrogenase [quinone] 1 (1 Activities)

Discover Target: NQO1

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 252.260 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 252.079 Da
• Monoisotopic Mass: 252.079 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 379.000
• 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