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[ CAS No. 843663-18-3 ] {[proInfo.proName]}

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

2D 3D

Chemical Structure| 843663-18-3

Chemical Structure| 843663-18-3

Structure of 843663-18-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 843663-18-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 843663-18-3 ]

SDS Specification

Alternatived Products of [ 843663-18-3 ]

Product Citations

Product Details of [ 843663-18-3 ]

CAS No. :	843663-18-3	MDL No. :	MFCD03411549
Formula :	C₇H₅BFNO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DECWLXUOZUMPBF-UHFFFAOYSA-N
M.W :	164.93	Pubchem ID :	2783130
Synonyms :

Calculated chemistry of [ 843663-18-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.94
TPSA :	64.25 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	-0.2
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	-0.34
Consensus Log Po/w :	0.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	4.38 mg/ml ; 0.0265 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	4.39 mg/ml ; 0.0266 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	3.74 mg/ml ; 0.0226 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Safety of [ 843663-18-3 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 843663-18-3 ]

* 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 [ 843663-18-3 ]

[ 843663-18-3 ] Synthesis Path-Downstream 1~1

1
[ 843663-18-3 ]
[ 68500-37-8 ]
2-fluoro-4-(7-methoxyquinolin-4-yl)benzonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
70%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 100℃;Inert atmosphere; Sealed tube;	[0599] Procedure: To a stirred solution of <strong>[68500-37-8]4-chloro-7-methoxyquinoline</strong> (0.6 g, 3.108 mmol) in dioxane (20 mL) and water (5 mL) was added (4-cyano-3-fluorophenyl)boronic acid (0.51 g, 3.108 mmol) and potassium carbonate (1.25 g, 9.324 mmol), degassed the resulting mixture with nitrogen gas for 10 min. Tetrakis(triphenyl phosphine) palladium (0.18 g, 0.155 mmol) was added and heated at 100 °C for overnight in a sealed tube. The progress of the reaction was monitored by TLC. The reaction mixture was cooled to room temperature, diluted with water and ethyl acetate. Organic layer was separated and dried over sodium sulfate. The solvent was evaporated to give crude product, which was purified by flash chromatography using 40 percent ethyl acetate in hexane to afford 2-fluoro-4-(7-methoxyquinolin-4-yl)benzonitrile as yellow solid (0.6 g, 70percent).1H NMR (400 MHz, CDCl3): delta 8.89 (d, J = 4.4 Hz, 1H), 7.79 (t, J = 7.2 Hz, 7.6 Hz, 1H), 7.64 (d, J = 9.2 Hz, 1H), 7.53 (s, 1H), 7.41? 7.36 (m, 2H), 7.22? 7.16 (m, 2H), 3.98 (s, 3H). LC-MS (ES) m/z = 279.0[M+H]+.

Reference： [1]Patent: WO2019/46778,2019,A1 .Location in patent: Paragraph 0599

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blaise Reaction ? Blanc Chloromethylation ? Catalytic Hydrogenation ? Complex Metal Hydride Reductions ? Friedel-Crafts Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Benzene and Substituted Benzenes ? Ritter Reaction ? Thorpe-Ziegler Reaction ? Vilsmeier-Haack Reaction

Historical Records

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
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Code	Phrase
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P233	Keep container tightly closed.
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Code	Phrase
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P321
P322
P330	Rinse mouth.
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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.
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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
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P411
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P413
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P402 + P404	Store in a dry place. Store in a closed container.
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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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H221	Flammable gas
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H240	Heating may cause an explosion
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H242	Heating may cause a fire
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H261	In contact with water releases flammable gas
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H320	Causes eye irritation
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H401	Toxic to aquatic life
H402	Harmful 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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