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901753

Sigma-Aldrich

(S)-6-Chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-benzo[d][1,3]oxazin-2-one

Sinônimo(s):

Aryl halide chemistry informer library compound X17

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About This Item

Fórmula empírica (Notação de Hill):
C14H9ClF3NO2
Número CAS:
154598-52-4
Peso molecular:
315.67
Número MDL:
MFCD05662344
Código UNSPSC:
41116107
NACRES:
NA.22

Formulário

powder or crystals

disponibilidade

available only in USA

pf

135 °C

cadeia de caracteres SMILES

FC(F)(F)[C@]2(OC(=O)Nc3c2cc(cc3)Cl)C#CC1CC1

InChI

1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1

chave InChI

XPOQHMRABVBWPR-ZDUSSCGKSA-N

Aplicação

This product is Informer compound X17 of the Aryl Halide Chemistry Informer Library developed by chemists at Merck & Co., Inc., Kenilworth, NJ, U.S., which contains 18 drug-like molecules representative of those encountered in complex synthesis. By screening a new reaction against the Informer Library, chemists can directly compare and analyse a reaction′s successes and shortcomings among different methods and various research teams. It may also be used to facilitate deeper method development for performance or utility.

Atenção

Not fully tested.

Outras notas

Chemistry informer libraries: a chemoinformatics enabled approach to evaluate and advance synthetic methods, Chem. Sci., 2016, 7, 2604-2613

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Palavra indicadora

Danger

Frases de perigo

H302,H360,H410

Classificações de perigo

Acute Tox. 4 Oral - Aquatic Acute 1 - Aquatic Chronic 1 - Repr. 1B

Código de classe de armazenamento

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

Classe de risco de água (WGK)

WGK 3

Ponto de fulgor (°F)

Not applicable

Ponto de fulgor (°C)

Not applicable

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Peter S Kutchukian et al.
Chemical science, 7(4), 2604-2613 (2016-04-21)
Major new advances in synthetic chemistry methods are typically reported using simple, non-standardized reaction substrates, and reaction failures are rarely documented. This makes the evaluation and choice of a synthetic method difficult. We report a standardized complex molecule diagnostic approach

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