1 - (2,4,5-trihydroxyphenyl) 1-butanone - ≥97% , CAS No.1421-63-2

CAS: 1421-63-2 Cat. No.: T167244 Peso molecular: 196.2 Número EC: 215-824-8 PubChem CID: 15008

GRADE & PURITY ≥97%

Synonyms

2,4,5-TRIHYDROXYBUTYROPHENONE [MI] | AKOS003297818 | 5-Butanoyl-1,2,4-benzeneetriol | SCHEMBL43001 | HSDB 4288 | DTXCID706232 | NSC 73478 | UNII-KN729W3LR0 | Butyrophenone,4',5'-trihydroxy- | CHEBI:173969 | DTXSID2026232 | BRN 2577028 | EINECS 215-824-8 |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2, 4, 5-TRIHYDROXYBUTYROPHENONE [MI] | AKOS003297818 | 5-Butanoyl-1, 2, 4-benzeneetriol | SCHEMBL43001 | HSDB 4288 | DTXCID706232 | NSC 73478 | UNII-KN729W3LR0 | Butyrophenone, 4', 5'-trihydroxy- | CHEBI:173969 | DTXSID2026232 | BRN 2577028 | EINECS 215-824-8 |

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488182049
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182049
• Sonrisas canónicas: CCCC(=O)C1=CC(=C(C=C1O)O)O
• IUPAC Name: 1-(2,4,5-trihydroxyphenyl)butan-1-one
• InChIKey: SRUQARLMFOLRDN-UHFFFAOYSA-N
• INCHI: 1S/C10H12O4/c1-2-3-7(11)6-4-9(13)10(14)5-8(6)12/h4-5,12-14H,2-3H2,1H3
• Isómeros SMILES: CCCC(=O)C1=CC(=C(C=C1O)O)O
• PubChem CID: 15008
• Peso molecular: 196.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Hydroxyquinols and derivatives Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Hydroxyquinol derivative - Aryl alkyl ketone - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Polyol - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

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

ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

Discover Target: ALOX15B

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

Discover Target: ALOX15

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Lymphoblastoid cell (5959 Activities)

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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)

Discover Target: RECQL

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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

Discover Target: HPGD

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Objetivos asociados (no humanos)

Luciferin 4-monooxygenase (66902 Activities)

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ddn Putative uncharacterized protein (49 Activities)

Discover Target: ddn

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

Discover Target: Nfe2l2

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Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 196.200 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 196.074 Da
• Monoisotopic Mass: 196.074 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 204.000
• 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. Ningyi Chen, Bingcai Pan.  (2020)  Tributylhexadecylphosphonium Modification Strategy to Construct Gold Nanoprobes for the Detection of Aqueous Cr(III)–Organic Complexes.  ANALYTICAL CHEMISTRY,      [PMID:33334097] [10.1021/acs.analchem.0c04688]

2. Meili Yang, Zuzhe Kang, Xinpei Zhong, Sirui Bai, Dong-En Wang, Qin Tu, Sheng Chen, Jinyi Wang, Mao-Sen Yuan.  (2025)  Visualizing GSH-ONOO− Redox and Tracking Lesion-Remedy of Acute Kidney Oxidative Injury Based on a Dual-Site Chemosensor.  Advanced Healthcare Materials,      [PMID:40424091] [10.1002/adhm.202500907]