2,2'-Dihydroxy-4,4'-dimethoxybenzophenone - ≥98%(HPLC) , CAS No.131-54-4

CAS: 131-54-4 Cat. No.: D579815 Molecular Weight: 274.27 EC Number: 205-027-3

GRADE & PURITY ≥98%(HPLC)

Synonyms

BENZOPHENONE-6 [MI] | FT-0609242 | BENZOPHENONE-6 [WHO-DD] | MLS000078302 | Bis(2-hydroxy-4-methoxyphenyl)methanone | HMS1607E21 | Benzophenone,2'-dihydroxy-4,4'-dimethoxy- | 2,2'-Dihydroxy-4,4'-dimethoxybenzophenone, 98% | DTXCID4018875 | Cyasorb UV 12 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BENZOPHENONE-6 [MI] | FT-0609242 | BENZOPHENONE-6 [WHO-DD] | MLS000078302 | Bis(2-hydroxy-4-methoxyphenyl)methanone | HMS1607E21 | Benzophenone, 2'-dihydroxy-4, 4'-dimethoxy- | 2, 2'-Dihydroxy-4, 4'-dimethoxybenzophenone, 98% | DTXCID4018875 | Cyasorb UV 12 |

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488180833
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180833
• Canonical Smiles: COC1=CC(=C(C=C1)C(=O)C2=C(C=C(C=C2)OC)O)O
• IUPAC Name: bis(2-hydroxy-4-methoxyphenyl)methanone
• InChIKey: SODJJEXAWOSSON-UHFFFAOYSA-N
• INCHI: 1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3
• Isomeric SMILES: COC1=CC(=C(C=C1)C(=O)C2=C(C=C(C=C2)OC)O)O
• RTECS: DJ0900000
• Molecular Weight: 274.27
• Reaxy-Rn: 1887087
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1887087&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Methoxyphenols Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Methoxyphenol - Anisole - Phenoxy compound - Methoxybenzene - Benzoyl - Aryl ketone - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkyl aryl ether - Vinylogous acid - Ketone - Ether - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a 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)

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

HepG2 (196354 Activities)

Explore this target

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

BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)

Discover Target: BRCA1

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)

Discover Target: NPC1

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

RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)

Discover Target: RAB9A

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

microRNA 21 (64692 Activities)

Explore this target

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Luciferin 4-monooxygenase (66902 Activities)

Explore this target

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

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

NS1 Nonstructural protein 1 (33327 Activities)

Discover Target: NS1

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 135 °C
• Molecular Weight: 274.270 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 274.084 Da
• Monoisotopic Mass: 274.084 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 302.000
• 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

References

1. Huazi Wang, Qinqin Xu, Jinglong Jiao, Hai Wu.  (2021)  A solidified floating organic drop-dispersive liquid–liquid microextraction based on in situ formed fatty acid-based deep eutectic solvents for the extraction of benzophenone-UV filters from water samples.  NEW JOURNAL OF CHEMISTRY,  45  (31): (14082-14090).  [PMID:] [10.1039/D1NJ01393A]

2. Dandan Ge, Yi Zhang, Yixiu Dai, Shumin Yang.  (2017)  Air-assisted dispersive liquid–liquid microextraction based on a new hydrophobic deep eutectic solvent for the preconcentration of benzophenone-type UV filters from aqueous samples.  JOURNAL OF SEPARATION SCIENCE,  41  (7): (1635-1643).  [PMID:29282887] [10.1002/jssc.201701282]