4-Phenylimidazole - ≥98% , CAS No.670-95-1

CAS: 670-95-1 Cat. No.: P135879 Fórmula: C₉H₈N₂ Peso molecular: 144.18 Beilstein Registry Number: 23182 Número EC: 211-580-1 PubChem CID: 69590

CALIDAD & PUREZA ≥98%

Synonyms

F8880-8368 | PD059830 | 4-Phenylimidazole | 4-phenyl-imidazole | FT-0619408 | InChI=1/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11 | 1H-Imidazole, 5-phenyl- | SCHEMBL37563 | W-104732 | 4(5)-Phenylimidazole | NSC 195337 | STK741347 | Imidazole, 4-phe

Storage

Room temperature

Shipped In

Normal

Descripción general

4-Phenylimidazole was used to investigate the protein-ligand interactions in cytochrome P450 from the thermoacidophile Picrophilus torridus.It was used as heme ligand during the crystallization of recombinant human indoleamine 2,3-dioxygenase.It was used in the synthesis of complexes of copper and cobalt.

Especificaciones

Sinónimos

F8880-8368 | PD059830 | 4-Phenylimidazole | 4-phenyl-imidazole | FT-0619408 | InChI=1/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11 | 1H-Imidazole, 5-phenyl- | SCHEMBL37563 | W-104732 | 4(5)-Phenylimidazole | NSC 195337 | STK741347 | Imidazole, 4-phe

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488184364

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184364

Sonrisas canónicas

C1=CC=C(C=C1)C2=CN=CN2

IUPAC Name

5-phenyl-1H-imidazole

InChIKey

XHLKOHSAWQPOFO-UHFFFAOYSA-N

INCHI

1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)

Isómeros SMILES

C1=CC=C(C=C1)C2=CN=CN2

WGK Alemania

3

PubChem CID

69590

Peso molecular

144.18

Beilstein

23182

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: Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylimidazole - 5-phenylimidazole - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - 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)

CYP1A1 Tchem Cytochrome P450 1A1 (1169 Activities)

Discover Target: CYP1A1

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

MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)

Discover Target: MTOR

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

A-375 (9258 Activities)

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

IDO1 Tchem Indoleamine 2,3-dioxygenase (6650 Activities)

Discover Target: IDO1

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

ASIC3 Tchem Amiloride-sensitive cation channel 3 (217 Activities)

Discover Target: ASIC3

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

HEK-293T (167025 Activities)

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

Objetivos asociados (no humanos)

Cyp2b1 Cytochrome P450 2B1 (145 Activities)

Discover Target: Cyp2b1

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

Mycobacterium tuberculosis (203094 Activities)

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

LLTC cell line (101 Activities)

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

cyp51 Lanosterol 14-alpha demethylase (36 Activities)

Discover Target: cyp51

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: acetone: soluble25 mg/mL, clear, colorless to yellow (typical)
• Punto de fusión (°C): 146 °C
• Peso molecular: 144.170 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 144.069 Da
• Monoisotopic Mass: 144.069 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 119.000
• 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