[ CAS No. 590371-73-6 ] {[proInfo.proName]}

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2D 3D

Structure of 590371-73-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 590371-73-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 590371-73-6 ]

SDS Specification

Alternatived Products of [ 590371-73-6 ]

Product Details of [ 590371-73-6 ]

CAS No. :	590371-73-6	MDL No. :	MFCD08234939
Formula :	C₆H₃F₃IN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OYQSAEIWDLIZHC-UHFFFAOYSA-N
M.W :	272.99	Pubchem ID :	23436940
Synonyms :

Calculated chemistry of [ 590371-73-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.96
TPSA :	12.89 ?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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	3.86
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	3.34
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.11 mg/ml ; 0.000403 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	1.27 mg/ml ; 0.00464 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0376 mg/ml ; 0.000138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.61

Safety of [ 590371-73-6 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 590371-73-6 ]

* 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 [ 590371-73-6 ]

[ 590371-73-6 ] Synthesis Path-Downstream 1~1

1
[ 57090-88-7 ]
[ 590371-73-6 ]
C₁₀H₅F₃N₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
59%	With copper(l) iodide; (R,R)-N,N'-dimethyl-1,2-diaminocyclohexane; caesium carbonate; In N,N-dimethyl-formamide; at 100℃; for 2h;	A solution of <strong>[57090-88-7]4-cyano-1H-imidazole</strong> (1000 mg, 10.74 mmol), 4-iodo -2-(trifluoromethyl)pyridine (3800 mg,14 mmol), (1R,2R)-N1,N2-dimethyl cyclohexane -1,2-diamine (150 mg, 1.07 mmol), CuI (200 mg, 1.07 mmol) and Cs2CO3 (7000 mg, 21.5 mmol) in 20 mL anhydrous DMF was stirred at 100 oC for 2 hours. The reaction mixture was cooled to room temperature and poured into 200 mL water. The mixture was extracted with ethyl acetate (80 mL*3). The organic layer were combined, washed by brine, dried by Na2SO4 and evaporated. The crude product was purified by silica flash column to afford compound 2 as white solid(1.5 g, 59percent yield). 1H-NMR(DMSO, 400 MHz)8.25 (d, 1H), 7.72 (d, 1H), 7.46 (s, 1H), 7.28 (s, 1H), 7.15 (s, 1H). MS m/z (M + H)+ C10H6F3N4: measured 239.1, calcd 239.0

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2018,vol. 28,p. 3808 - 3812

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Isomers

Technical Information

? Alkyl Halide Occurrence ? General Reactivity ? Hiyama Cross-Coupling Reaction ? Kinetics of Alkyl Halides ? Preparation of Amines ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Dihalides ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling

Historical Records

Related Functional Groups of
[ 590371-73-6 ]

Fluorinated Building Blocks

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5-Methyl-2-(trifluoromethyl)pyridine

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5-Iodo-2-(trifluoromethyl)pyridin-4-amine

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5-Chloro-4-iodo-2-(trifluoromethyl)pyridine

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5-Methyl-2-(trifluoromethyl)pyridine

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Related Parent Nucleus of
[ 590371-73-6 ]

Pyridines

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5-Iodo-2-(trifluoromethyl)pyridine

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P378
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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:
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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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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H401	Toxic to aquatic life
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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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[ CAS No. 590371-73-6 ] {[proInfo.proName]}

Quality Control of [ 590371-73-6 ]

Related Doc. of [ 590371-73-6 ]

Product Details of [ 590371-73-6 ]

Calculated chemistry of [ 590371-73-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 590371-73-6 ]

Application In Synthesis of [ 590371-73-6 ]

[ 590371-73-6 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 590371-73-6 ]

Fluorinated Building Blocks

Trifluoromethyls

Related Parent Nucleus of [ 590371-73-6 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 590371-73-6 ]

Related Parent Nucleus of
[ 590371-73-6 ]