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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

Sinonimo/i:

Aryl halide chemistry informer library compound X17

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About This Item

Formula empirica (notazione di Hill):
C14H9ClF3NO2
Numero CAS:
154598-52-4
Peso molecolare:
315.67
Numero MDL:
MFCD05662344
Codice UNSPSC:
41116107
NACRES:
NA.22

Stato

powder or crystals

Disponibilità

available only in USA

Punto di fusione

135 °C

Stringa SMILE

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
XPOQHMRABVBWPR-ZDUSSCGKSA-N

Applicazioni

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.

Avvertenza

Not fully tested.

Altre note

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

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Avvertenze

Danger

Indicazioni di pericolo

H302,H360,H410

Classi di pericolo

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

Codice della classe di stoccaggio

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

Classe di pericolosità dell'acqua (WGK)

WGK 3

Punto d’infiammabilità (°F)

Not applicable

Punto d’infiammabilità (°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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