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

CAS: 131-54-4 Cat. No.: D579815 Peso molecular: 274.27 Número EC: 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

Sinónimos

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 |

Especificaciones y pureza

≥98%(HPLC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 488180833
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180833
• Sonrisas canónicas: 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
• Isómeros SMILES: COC1=CC(=C(C=C1)C(=O)C2=C(C=C(C=C2)OC)O)O
• RTECS: DJ0900000
• Peso molecular: 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
    • Clase Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

Discover Target: GLP1R

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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HepG2 (196354 Activities)

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

Discover Target: BRCA1

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)

Discover Target: NPC1

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

Discover Target: RAB9A

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microRNA 21 (64692 Activities)

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Objetivos asociados (no humanos)

Plasmodium falciparum (966862 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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

Discover Target: Nfe2l2

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FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

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NS1 Nonstructural protein 1 (33327 Activities)

Discover Target: NS1

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Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 135 °C
• Peso molecular: 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

Referencias

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]