Finrozole - ≥95% , CAS No.160146-17-8

CAS: 160146-17-8 Cat. No.: F1016336 Número EC: 691-402-0 PubChem CID: 6918277

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

INHIBITOR

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1CC(C(C2=CC=C(C=C2)C#N)N3C=NC=N3)O)F
• IUPAC Name: 4-[(1R,2S)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile
• InChIKey: SLJZVZKQYSKYNV-ZWKOTPCHSA-N
• INCHI: 1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m0/s1
• Isómeros SMILES: C1=CC(=CC=C1C[C@@H]([C@@H](C2=CC=C(C=C2)C#N)N3C=NC=N3)O)F
• CAS alternativo: 160146-17-8
• PubChem CID: 6918277
• Términos de entrada MeSH: 4-(3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl)benzonitrile;finrozole;MPV 2213ad;MPV-2213ad

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Linear 1,3-diarylpropanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Linear 1,3-diarylpropanoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear 1,3-diarylpropanoids
• Alternative Parents: Benzonitriles Fluorobenzenes Aryl fluorides Triazoles Heteroaromatic compounds Secondary alcohols Nitriles Azacyclic compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Linear 1,3-diarylpropanoid - Benzonitrile - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - 1,2,4-triazole - Secondary alcohol - Azacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Organic nitrogen compound - Organooxygen compound - Alcohol - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.
• 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

Propiedades químicas y físicas

• Peso molecular: 322.300 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 322.123 Da
• Monoisotopic Mass: 322.123 Da
• Topological Polar Surface Area: 74.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 438.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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