[ CAS No. 954239-22-6 ] {[proInfo.proName]}

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2D 3D

Structure of 954239-22-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 954239-22-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 954239-22-6 ]

SDS Specification

Alternatived Products of [ 954239-22-6 ]

Product Details of [ 954239-22-6 ]

CAS No. :	954239-22-6	MDL No. :	MFCD08690097
Formula :	C₈H₅F₃N₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PFAFARJWFBPNIN-UHFFFAOYSA-N
M.W :	186.13	Pubchem ID :	21455599
Synonyms :

Calculated chemistry of [ 954239-22-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.1
TPSA :	28.68 ?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) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.196 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.384 mg/ml ; 0.00206 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.8
Solubility :	0.0296 mg/ml ; 0.000159 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Safety of [ 954239-22-6 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 954239-22-6 ]

* 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.

Downstream synthetic route of [ 954239-22-6 ]

[ 954239-22-6 ] Synthesis Path-Downstream 1~1

1
[ 954239-22-6 ]
[ 1000341-27-4 ]

Yield	Reaction Conditions	Operation in experiment
83%	With iodine; potassium hydroxide; In N,N-dimethyl-formamide; at 20.0℃; for 3.0h;	I2 (330 mg, 1.30 mmol, 2.0 eq.) was added to a stirred solution of 14 (121 mg, 0.65 mmol, 1.0 eq.) and KOH (73 mg, 1.30 mmol, 2.0 eq.) in DMF (6.5 mL) at rt. After stirring at rt for 3 h, the reaction mixture was quenched with sat Na2S2O3(aq) and extracted with EtOAc, dried over MgSO4, and evaporated in reduced pressure, to give the crude product. Purification with Yamazen automated chromatography with Hex:EtOAc = 9:1 as eluent to give 15 (169 mg, 83%) as a colourless solid, 1H NMR (300 MHz, CDCl3) delta 10.65 (1H, br s), 7.82 (1H, d, J = 3.0 Hz), 7.65 (1H, d, J = 9.0 Hz), 7.47 (1H, dd, J = 9.0, 0.5 Hz); MS (ESI) m/z 313 [(M + H)+], RT 4.46 min (condition B).
	With iodine; potassium hydroxide; In N,N-dimethyl-formamide; at 20.0℃; for 3.0h;	Reference Example 17; 6-Trifluoromethyl-3-iodo-1H-indazolePotassium hydroxide (73 mg, manufactured by Wako Pure Chemical Industries, Ltd.) and iodine (330 mg, manufactured by Kanto Chemical Co., Inc.) were added to a solution of 6-(trifluoromethyl)-1H-indazole (121 mg) synthesized according to the literature (Shoji, et al., Tetrahedron Lett., 2004, 45, 1769-1772) in N,N-dimethylformamide (6.5 mL, manufactured by Kanto Chemical Co., Inc.), and the mixture was stirred for 3 hours at room temperature. An aqueous solution of sodium thiosulfate (20 mL) was added to the reaction solution, and the mixture was extracted with ethyl acetate (3×20 mL), washed with brine (40 mL), and dried (MgSO4). The solvent was then evaporated. The resulting residue was purified by silica gel column chromatography (hexane:ethyl acetate=9:1), to give 169 mg of the title compound. LC-MS: HPLC retention time 4.46 minutes, m/z 313 (M+H), condition B-1.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2018,vol. 28,p. 2408 - 2412
[2]Patent: US2010/29733,2010,A1 .Location in patent: Page/Page column 39-40
[3]European Journal of Medicinal Chemistry,2020,vol. 187

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Code	Phrase
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P270	Do not eat, drink or smoke when using this product.
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P281	Use personal protective equipment as required.
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P285	In case of inadequate ventilation wear respiratory protection.
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
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P353	Rinse skin with water/shower.
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P361	Remove/Take off immediately all contaminated clothing.
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P378
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
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.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
P402	Store in a dry place.
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P402 + P404	Store in a dry place. Store in a closed container.
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H200	Unstable explosive
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H202	Explosive; severe projection hazard
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[ CAS No. 954239-22-6 ] {[proInfo.proName]}

Quality Control of [ 954239-22-6 ]

Related Doc. of [ 954239-22-6 ]

Product Details of [ 954239-22-6 ]

Calculated chemistry of [ 954239-22-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 954239-22-6 ]

Application In Synthesis of [ 954239-22-6 ]

[ 954239-22-6 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 954239-22-6 ]

Fluorinated Building Blocks

Trifluoromethyls

Related Parent Nucleus of [ 954239-22-6 ]

Indazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 954239-22-6 ]

Related Parent Nucleus of
[ 954239-22-6 ]