BF 227 - ≥98% , CAS No.845647-80-5

CAS: 845647-80-5 Cat. No.: B646183 Peso molecular: 333.38 PubChem CID: 10404577

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

BF 227 is a candidate for an amyloid imaging probe for PET, with a K i of 4.3 nM for Aβ1-42 fibrils .

In Vitro

BF-227 has a high binding affinity for Aβ1-42 fibrils. The K i value for Aβ1-42 fibrils in competitive binding assay using [ 125 I]BF-180 is 4.3±1.3 nM in BF-227 (K d value of [ 125 I]BF-180: 10.8±1.5 nM). [ 11 C]BF-227 is a PET tracer. The AUC for BF-227 (0.994) is much higher than that for FDG (0.839), indicating that BF-227 is more sensitive as well as more specific than FDG in diagnosing AD. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:Ki: 4.3 nM (Aβ1-42)

Specifications

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

BF 227 is a candidate for an amyloid imaging probe for PET, with a K i of 4.3 nM for Aβ1-42 fibrils .

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CN(C)C1=NC=C(S1)C=CC2=NC3=C(O2)C=C(C=C3)OCCF
• IUPAC Name: 5-[(E)-2-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethyl-1,3-thiazol-2-amine
• InChIKey: GSZMUPHKOPBPPS-GQCTYLIASA-N
• INCHI: 1S/C16H16FN3O2S/c1-20(2)16-18-10-12(23-16)4-6-15-19-13-5-3-11(21-8-7-17)9-14(13)22-15/h3-6,9-10H,7-8H2,1-2H3/b6-4+
• Isómeros SMILES: CN(C)C1=NC=C(S1)/C=C/C2=NC3=C(O2)C=C(C=C3)OCCF
• PubChem CID: 10404577
• Peso molecular: 333.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazoles
• Alternative Parents: Phenol ethers Dialkylarylamines Alkyl aryl ethers 2,5-disubstituted thiazoles 2-amino-1,3-thiazoles Oxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazole - Phenol ether - Dialkylarylamine - 2,5-disubstituted 1,3-thiazole - Alkyl aryl ether - Benzenoid - 1,3-thiazol-2-amine - Azole - Oxazole - Heteroaromatic compound - Thiazole - Ether - Oxacycle - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Alkyl fluoride - Alkyl halide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.
• 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

• Solubilidad: DMSO : 62.5 mg/mL (187.47 mM; Need ultrasonic)
• Peso molecular: 333.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 333.095 Da
• Monoisotopic Mass: 333.095 Da
• Topological Polar Surface Area: 79.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 413.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1