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

CAS: 119-52-8 Cat. No.: D121124 Molecular Weight: 272.3 Beilstein Registry Number: 486157 EC Number: 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

Argon charged,Room temperature

Shipped In

Normal

Specifications

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

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488186908
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186908
• Canonical Smiles: 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
• Isomeric SMILES: COC1=CC=C(C=C1)C(C(=O)C2=CC=C(C=C2)OC)O
• WGK Germany: 3
• Molecular Weight: 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
    • Class Stilbenes
      • Subclass Benzoins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: 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

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

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

CES2 Tchem Carboxylesterase 2 (583 Activities)

Discover Target: CES2

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

CES1 Tchem Acyl coenzyme A:cholesterol acyltransferase (1029 Activities)

Discover Target: CES1

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

Associated Targets(non-human)

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

Discover Target: PIK3CA

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water, ethanol and acetone.
• Sensitivity: Air sensitive
• Melt Point(°C): 108-111°C
• Molecular Weight: 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

References

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]