2-Chloro-3',4'-dihydroxyacetophenone - ≥97% , CAS No.99-40-1

CAS: 99-40-1 Cat. No.: C124498 Peso molecular: 186.59 Beilstein Registry Number: 2092660 Número EC: 202-754-8

GRADE & PURITY ≥97%

Synonyms

BBL011663 | AT-051/43421153 | EN300-17297 | Ethanone, 2-chloro-1-(3,4-dihydroxyphenyl)- | SCHEMBL43409 | AKOS000120697 | 1-CHLOROACETYL-3,4-DIHYDROXYBENZENE | 2-Chloro-3',4'-dihydroxyacetophenone, 97% | PD140509 | 2-Chloro-3',4'-dihydroxyacetophenone;2-Ch

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

BBL011663 | AT-051/43421153 | EN300-17297 | Ethanone, 2-chloro-1-(3, 4-dihydroxyphenyl)- | SCHEMBL43409 | AKOS000120697 | 1-CHLOROACETYL-3, 4-DIHYDROXYBENZENE | 2-Chloro-3', 4'-dihydroxyacetophenone, 97% | PD140509 | 2-Chloro-3', 4'-dihydroxyacetophenone;2-Ch

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1C(=O)CCl)O)O
• IUPAC Name: 2-chloro-1-(3,4-dihydroxyphenyl)ethanone
• InChIKey: LWTJEJCZJFZKEL-UHFFFAOYSA-N
• INCHI: 1S/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2
• Isómeros SMILES: C1=CC(=C(C=C1C(=O)CCl)O)O
• WGK Alemania: 3
• Peso molecular: 186.59
• Beilstein: 2092660
• Reaxy-Rn: 2092660
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2092660&ln=

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: Catechols Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Alpha-chloroketones Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Catechol - Aryl alkyl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Alpha-chloroketone - Alpha-haloketone - Organic oxide - Organochloride - Organohalogen compound - Alkyl chloride - Alkyl halide - 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: aromatic ketone - alpha-chloroketone - acetophenones

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)

HepG2 (196354 Activities)

Explore this target

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

Objetivos asociados (no humanos)

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

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

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in DMSO, methanol.
• Sensibilidad: Moisture sensitive
• Punto de fusión (°C): 173°C
• Peso molecular: 186.590 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 186.008 Da
• Monoisotopic Mass: 186.008 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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. Zijun Zhang, Qiuyang Zhang, Shuna Gao, Hui Xu, Jiangna Guo, Feng Yan.  (2023)  Antibacterial, anti-inflammatory and wet-adhesive poly(ionic liquid)-based oral patch for the treatment of oral ulcers with bacterial infection.  Acta Biomaterialia,      [PMID:37187300] [10.1016/j.actbio.2023.05.017]