4-(Imidazol-1-il)fenol - ≥97% , CAS No.10041-02-8

CAS: 10041-02-8 Cat. No.: I165363 Peso molecular: 160.17 Número EC: 233-121-4

GRADE & PURITY ≥97%

Synonyms

HY-W000357 | InChI=1/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7,12 | 4-(Imidazol-1-yl)phenol, 97% | DiEt 5-N-3-mEt-2,4-thiophene2carboxylate | 3-O-(beta-D-Glucopyranuronosyl)oleanolic acid | 5-(2-aminoethyl)benzene-1,2,4-triol hydrobromide | J-800092 |

Storage

Temperatura ambiente

Shipped In

Normal

Descripción general

Suele utilizarse en la evaluación de la estrogenicidad de los xenoestrógenos fenólicos mediante el ensayo reportero Lac-Z basado en Saccharomyces cerevisiae.

Specifications

Sinónimos

HY-W000357 | InChI=1/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7, 12 | 4-(Imidazol-1-yl)phenol, 97% | DiEt 5-N-3-mEt-2, 4-thiophene2carboxylate | 3-O-(beta-D-Glucopyranuronosyl)oleanolic acid | 5-(2-aminoethyl)benzene-1, 2, 4-triol hydrobromide | J-800092 |

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488186082
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186082
• Sonrisas canónicas: C1=CC(=CC=C1N2C=CN=C2)O
• IUPAC Name: 4-imidazol-1-ylphenol
• InChIKey: CYKCUAPYWQDIKR-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7,12H
• Isómeros SMILES: C1=CC(=CC=C1N2C=CN=C2)O
• WGK Alemania: 3
• Peso molecular: 160.17
• Reaxy-Rn: 509999
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=509999&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids N-substituted imidazoles Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylimidazole - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - N-substituted imidazole - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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)

EPHX1 Tchem Epoxide hydrolase 1 (644 Activities)

Discover Target: EPHX1

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

MKNK2 Tchem MAP kinase signal-integrating kinase 2 (3518 Activities)

Discover Target: MKNK2

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

ENPP2 Tchem Autotaxin (2645 Activities)

Discover Target: ENPP2

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

MKNK1 Tchem MAP kinase-interacting serine/threonine-protein kinase MNK1 (2071 Activities)

Discover Target: MKNK1

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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 204-208°C
• Peso molecular: 160.170 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 160.064 Da
• Monoisotopic Mass: 160.064 Da
• Topological Polar Surface Area: 38.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 143.000
• 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. Hui Ouyang, Limin Wang, Shijia Yang, Wenwen Wang, Lin Wang, Fengquan Liu, Zhifeng Fu.  (2015)  Chemiluminescence Reaction Kinetics-Resolved Multianalyte Immunoassay Strategy Using a Bispecific Monoclonal Antibody as the Unique Recognition Reagent.  ANALYTICAL CHEMISTRY,      [PMID:25622025] [10.1021/ac5045093]