4,4′-Dimethoxybenzoin - ≥97% , CAS No.119-52-8

CAS: 119-52-8 Cat. No.: D121124 Formule: C₁₆H₁₆O₄ Poids moléculaire: 272.3 Beilstein Registry Number: 486157 Numéro CE: 204-330-8

GRADE & PURITY ≥97%

Synonyms

Ethanone, 2-hydroxy-1,2-bis(4-methoxyphenyl)- | A855847 | NSC 7960 | 2-hydroxy-1,2-bis(4-methoxyphenyl)ethan-1-one | Hydroxy-1,2-bis(4-methoxyphenyl)ethanone | FT-0622404 | STK803148 | TimTec1_001608 | 4,4?-DIMETHOXYBENZOIN | EN300-6733798 | (alpha-Hydrox

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonymes

Ethanone, 2-hydroxy-1,2-bis(4-methoxyphenyl)- | A855847 | NSC 7960 | 2-hydroxy-1,2-bis(4-methoxyphenyl)ethan-1-one | Hydroxy-1,2-bis(4-methoxyphenyl)ethanone | FT-0622404 | STK803148 | TimTec1_001608 | 4,4?-DIMETHOXYBENZOIN | EN300-6733798 | (alpha-Hydrox

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature,Argon charged

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

• Pubchem Sid: 488186908
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186908
• Sourires canoniques: COC1=CC=C(C=C1)C(C(=O)C2=CC=C(C=C2)OC)O
• IUPAC Name: 2-hydroxy-1,2-bis(4-methoxyphenyl)ethanone
• InChIKey: LRRQSCPPOIUNGX-UHFFFAOYSA-N
• INCHI: 1S/C16H16O4/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10,15,17H,1-2H3
• Isomères SMILES: COC1=CC=C(C=C1)C(C(=O)C2=CC=C(C=C2)OC)O
• WGK Allemagne: 3
• Poids moléculaire: 272.3
• Beilstein: 486157
• Reaxy-Rn: 486157
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=486157&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Stilbenes
      • Subclass Benzoins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Stilbenes
• Subclass: Benzoins
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoins
• Alternative Parents: Alkyl-phenylketones Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Alkyl aryl ethers Acyloins Alpha-hydroxy ketones Secondary alcohols Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoin - Alkyl-phenylketone - Phenylketone - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Aryl ketone - Aryl alkyl ketone - Methoxybenzene - Alkyl aryl ether - Benzenoid - Acyloin - Monocyclic benzene moiety - Alpha-hydroxy ketone - Secondary alcohol - Ketone - Ether - Aromatic alcohol - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoins. These are organic compounds containing a 1,2-hydroxy ketone attached to two phenyl groups.
• 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

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Discover Target: CES2

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Discover Target: CES1

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Cibles associées (non humaines)

PIK3CA PI3-kinase p110-alpha subunit (51 Activities)

Discover Target: PIK3CA

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in water, ethanol and acetone.
• Sensibilité: Air sensitive
• Point de fusion (°C): 108-111°C
• Poids moléculaire: 272.290 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 272.105 Da
• Monoisotopic Mass: 272.105 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 302.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Références

1. You-Ping Zhang, Ling-Xiao Xiong, Ying Wang, Kuan Li, Bang-Jin Wang, Sheng-Ming Xie, Jun-Hui Zhang, Li-Ming Yuan.  (2022)  Preparation of chiral stationary phase based on a [3+3] chiral polyimine macrocycle by thiol-ene click chemistry for enantioseparation in normal-phase and reversed-phase high performance liquid chromatography.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:35732093] [10.1016/j.chroma.2022.463253]