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[ CAS No. 383-53-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

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Accessible (Haz class 3, 4, 5 or 8), International	USD 200+

2D 3D

Chemical Structure| 383-53-9

Chemical Structure| 383-53-9

Structure of 383-53-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 383-53-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 383-53-9 ]

SDS Specification

Alternatived Products of [ 383-53-9 ]

Product Citations

Product Details of [ 383-53-9 ]

CAS No. :	383-53-9	MDL No. :	MFCD00126489
Formula :	C₉H₆BrF₃O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HEMROKPXTCOASZ-UHFFFAOYSA-N
M.W :	267.04	Pubchem ID :	321979
Synonyms :

Calculated chemistry of [ 383-53-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.51
TPSA :	17.07 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	4.44
Log Po/w (MLOGP) :	3.24
Log Po/w (SILICOS-IT) :	3.75
Consensus Log Po/w :	3.3

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.55
Solubility :	0.0755 mg/ml ; 0.000283 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.214 mg/ml ; 0.000803 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.49
Solubility :	0.00862 mg/ml ; 0.0000323 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.68

Safety of [ 383-53-9 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362+P364-P405-P501	UN#:	3261
Hazard Statements:	H302+H312-H314	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 383-53-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 383-53-9 ]

[ 383-53-9 ] Synthesis Path-Downstream 1~1

1
[ 214834-18-1 ]
[ 383-53-9 ]
C₂₀H₂₃F₃N₂O₂S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol;Reflux;	General procedure: Hantasch condensation reaction of 4-trifluoromethylbromoacetophenone (A) with N-Boc-piperidine 4-thioamide (B) in protic solvent ethanol to form thiazole ring intermediate (C );Then, the Boc group is removed under strong acid TFA conditions to obtain a compound (D) and a reductive amination reaction with 5-nitrofurfural (C) to obtain a final product F.

Reference： [1]Patent: CN108558858,2018,A .Location in patent: Paragraph 0026; 0027

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

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P233	Keep container tightly closed.
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P411 + P235	Keep cool.
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Ghs Hazard Statements

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
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H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
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H240	Heating may cause an explosion
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H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
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H260	In contact with water releases flammable gases which may ignite spontaneously
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H310	Fatal in contact with skin
H311	Toxic in contact with skin
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H372	Causes damage to organs through prolonged or repeated exposure
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Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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