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[ CAS No. 455-19-6 ] {[proInfo.proName]}

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

2D 3D

Chemical Structure| 455-19-6

Chemical Structure| 455-19-6

Structure of 455-19-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 455-19-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 455-19-6 ]

SDS Specification

Alternatived Products of [ 455-19-6 ]

Product Citations

Product Details of [ 455-19-6 ]

CAS No. :	455-19-6	MDL No. :	MFCD00006952
Formula :	C₈H₅F₃O	Boiling Point :	-
Linear Structure Formula :	C₆H₄(COH)(CF₃)	InChI Key :	BEOBZEOPTQQELP-UHFFFAOYSA-N
M.W :	174.12	Pubchem ID :	67996
Synonyms :

Calculated chemistry of [ 455-19-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.83
TPSA :	17.07 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	2.66

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.309 mg/ml ; 0.00177 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.508 mg/ml ; 0.00292 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.103 mg/ml ; 0.000592 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.01

Safety of [ 455-19-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 455-19-6 ]

* 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.

Upstream synthesis route of [ 455-19-6 ]
Downstream synthetic route of [ 455-19-6 ]

[ 455-19-6 ] Synthesis Path-Upstream 1~1

1
[ 455-19-6 ]
[ 83622-41-7 ]
[ 1242770-50-8 ]

Reference： [1] ChemMedChem, 2010, vol. 5, # 9, p. 1530 - 1540

[ 455-19-6 ] Synthesis Path-Downstream 1~11

1
[ 455-19-6 ]
[ 60481-51-8 ]
i-PrCOCH₂CO₂R (R = Me or Et) [ No CAS ]
1-(3,4-dimethyl-phenyl)-5-isopropyl-3-(4-trifluoromethyl-phenyl)-1<i>H</i>-pyrazole-4-carboxylic acid [ No CAS ]

Reference： [1]Synthesis,1999,p. 1961 - 1970

2
[ 455-19-6 ]
[ 57497-39-9 ]
[ 122778-03-4 ]

Reference： [1]Russian Chemical Bulletin,2002,vol. 51,p. 297 - 305
Izvestiya Akademi Nauk, Seriya Khimicheskaya,2002,p. 283 - 290
[2]Chemical Communications,2001,p. 1968 - 1969

3
[ 455-19-6 ]
[ 92914-74-4 ]
3-(4-trifluoromethyl-benz-(Z)-ylidene)aminoisoxazolo[5,4-b]pyridine [ No CAS ]

Reference： [1]Acta poloniae pharmaceutica,2003,vol. 60,p. 293 - 301

4
[ 455-19-6 ]
[ 70298-89-4 ]
((CF₃)C₆H₄CHOH)C₅H₃N(NHCOC₄H₉) [ No CAS ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 4707 - 4710

5
[ 5918-93-4 ]
[ 455-19-6 ]
[ 106-49-0 ]
(3aSR,4SR,9bRS)-8-methyl-4-[4(trifluoromethyl)phenyl]-3,3a,4,5-tetrahydro-1H-imidazo[4,5-c]quinolin-2(9bH)-one [ No CAS ]
(3aSR,4RS,9bRS)-8-methyl-4-[4(trifluoromethyl)phenyl]-3,3a,4,5-tetrahydro-1H-imidazo[4,5-c]quinolin-2(9bH)-one [ No CAS ]

Reference： [1]Synthesis,2011,p. 2237 - 2246

6
[ 455-19-6 ]
[ 20101-92-2 ]
[ 1407496-54-1 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 9973 - 9987

7
[ 455-19-6 ]
[ 57497-39-9 ]
[ 122778-03-4 ]

Reference： [1]Journal of Medicinal Chemistry,2013,vol. 56,p. 6531 - 6535
[2]Journal of Organic Chemistry,2015,vol. 80,p. 7333 - 7339

8
2-acetoxyphenyl isocyanide [ No CAS ]
[ 455-19-6 ]
[ 33332-28-4 ]
C₂₁H₁₄ClF₃N₄O₂ [ No CAS ]

Reference： [1]RSC Advances,2014,vol. 4,p. 50947 - 50949

9
[ 455-19-6 ]
[ 78364-55-3 ]
6-fluoro-2-[2-(4-(trifluoromethyl)benzylidene)hydrazino]benzothiazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
71%	With acetic acid; In ethanol; at 80℃; for 0.166667h;Microwave irradiation;	General procedure: A mixture of compound 2 (0.0549 g, 0.0003 mol), the appropriate aromatic aldehyde (0.00033 mol) and glacial acetic acid (0.1 mL) in ethanol (5 mL) was heated under microwave (20 W) at 80 °C for 10 min. On cooling, the precipitated solid was collected by filtration, washed with water, dried and crystallized to give compounds 3-29.

Reference： [1]Chinese Chemical Letters,2016,vol. 27,p. 380 - 386

10
[ 455-19-6 ]
[ 2840-44-0 ]
C₁₈H₁₂F₄O [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2016,vol. 2016,p. 1982 - 1993

11
[ 455-19-6 ]
[ 42303-42-4 ]
ethyl 1-((4-(trifluoromethyl)benzyl)amino)cyclopropane-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
73%		To a stirred solution of ethyl l-aminocyclopropane-l-carboxylate hydrochloride (1.14 g, 7 mmol, 1.2 equiv) and 4-(trifluoromethyl)benzaldehyde (1.0 g, 6 mmol, 1.0 equiv) in DCE (20 mL) was added acetic acid (0.69 g, 11 mmol, 2.0 equiv). After stirring at rt for 5 min, to the mixture was added STAB (1.83 g, 9 mmol, 1.5 equiv). The resulting mixture was stirred for overnight at rt, diluted with DCM (20 m L), and washed with brine (20 mL), dried over anhydrous Na2S04, and concentrated under reduced pressure to afford 1.48 g (73%) of ethyl l-((4-(trifluoromethyl)benzyl)amino)cyclopropane-l-carboxylate (Intermediate 57-1) as a yellow oil. LRMS (ES) m/z 274 (M+H).

Reference： [1]Patent: WO2020/47447,2020,A1 .Location in patent: Paragraph 0507; 0534

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Technical Information

? Alkyl Halide Occurrence ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Julia-Kocienski Olefination ? Knoevenagel Condensation ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
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P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
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H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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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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