BF 227 - ≥98% , CAS No.845647-80-5

CAS: 845647-80-5 Cat. No.: B646183 分子式: C₁₆H₁₆FN₃O₂S 分子量: 333.38 PubChem CID: 10404577

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

概要

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

仕様と純度

≥98%

生化学的・生理学的メカニズム

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

保管条件

Store at 2-8°C

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

名前と識別子

• カノニカル・スマイル: 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+
• 異性体SMILES: CN(C)C1=NC=C(S1)/C=C/C2=NC3=C(O2)C=C(C=C3)OCCF
• PubChem CID: 10404577
• 分子量: 333.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: DMSO : 62.5 mg/mL (187.47 mM; Need ultrasonic)
• 分子量: 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