[ CAS No. 1158763-55-3 ] {[proInfo.proName]}

Name: 1158763-55-3|5-(3-Fluorophenyl)picolinic acid|95%
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Quality Control of [ 1158763-55-3 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 1158763-55-3 ]

CAS No. :	1158763-55-3	MDL No. :	MFCD12406462
Formula :	C₁₂H₈FNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JJDSMZVLNUOPNZ-UHFFFAOYSA-N
M.W :	217.20	Pubchem ID :	46313125
Synonyms :

Calculated chemistry of [ 1158763-55-3 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.59
TPSA :	50.19 Å²

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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	3.01
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	2.14

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.155 mg/ml ; 0.000713 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.158 mg/ml ; 0.000729 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.0136 mg/ml ; 0.0000628 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Safety of [ 1158763-55-3 ]

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

Application In Synthesis of [ 1158763-55-3 ]

* 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.

Upstream synthesis route of [ 1158763-55-3 ]
Downstream synthetic route of [ 1158763-55-3 ]

[ 1158763-55-3 ] Synthesis Path-Upstream 1~5

1
[ 30766-11-1 ]
[ 768-35-4 ]
[ 1158763-55-3 ]

Reference： [1] Medicinal Chemistry, 2017, vol. 13, # 2, p. 176 - 185
[2] Medicinal Chemistry Research, 2018, vol. 27, # 2, p. 374 - 387

2
[ 1354355-67-1 ]
[ 1158763-55-3 ]

Reference： [1] Patent: WO2012/3189, 2012, A1, . Location in patent: Page/Page column 87

3
[ 768-35-4 ]
[ 1158763-55-3 ]

Reference： [1] Patent: WO2012/3189, 2012, A1,
[2] Patent: WO2012/3189, 2012, A1,

4
[ 29682-15-3 ]
[ 1158763-55-3 ]

Reference： [1] Patent: WO2012/3189, 2012, A1,

5
[ 845306-08-3 ]
[ 1158763-55-3 ]

Reference： [1] Patent: WO2012/3189, 2012, A1,

[ 1158763-55-3 ] Synthesis Path-Downstream 1~13

1
[ 768-35-4 ]
[ 1158763-55-3 ]

Reference： [1]Patent: WO2012/3189,2012,A1
[2]Patent: WO2012/3189,2012,A1

2
[ 29682-15-3 ]
[ 1158763-55-3 ]

Reference： [1]Patent: WO2012/3189,2012,A1

3
[ 845306-08-3 ]
[ 1158763-55-3 ]

Reference： [1]Patent: WO2012/3189,2012,A1

4
[ 1158763-55-3 ]
[ 1354355-63-7 ]
[ 1354353-83-5 ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20℃; for 2h;	[0187] Step 5: To a mixture of <strong>[1158763-55-3]5-(3-fluorophenyl)picolinic acid</strong> 6-7 (32 mg, 0.15 mmol) , (2'-fluoro-3-methyl-2,4'-bipyridin-5-yl)methanamine 30-5 (28 mg, 0.13 mmol) and 0-(7- azabenzotriazol-l-yl)-N,N,NN'-tetramethyluroniumhexaflurophosphate (HATU) (60 mg, 0.16 mmol) in DMF (1.0 mL) was added DIEA (0.068 mL, 0.39 mmol) at room temperature. The mixture was stirred at room temperature for 2 hours. The reaction mixture was diluted into DMSO and purified by HPLC to give N-((2'-fluoro-3-methyl-2,4'-bipyridin-5-yl)methyl)-5-(3- fluorophenyl)picolinamide 30 as a white solid. MS m/z ll 2 (M + 1). 1H NMR 400 MHz (DMSO- 6) delta 9.54 (t, 1H), 8.95 (dd, 1H), 8.47 (d, 1H), 8.29 (m, 2H), 8.07 (dd, 1H), 7.69 (m, 2H), 7.63 (m, 1H), 7.55 (m, 1H), 7.48 (m, 1H), 7.29 (m, 2H), 4.52 (d, 2H), 2.28 (s, 3H).

Reference： [1]Patent: WO2012/3189,2012,A1 .Location in patent: Page/Page column 86

5
[ 1158763-55-3 ]
[ 1354355-66-0 ]
[ 1354353-90-4 ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20℃; for 2h;	[0191] Step 4: To a mixture of <strong>[1158763-55-3]5-(3-fluorophenyl)picolinic acid</strong> 6-7 (22 mg, 0.10 mmol), tert-butyl 5-(3-fluorophenyl)picolinate 33-3 (25 mg, 0.10 mmol) and 0-(7-azabenzotriazol-l- yl)-N,N,N',N'-tetramethyluroniumhexaflurophosphate (HATU) (38 mg, 0.10 mmol) in DMF (1 mL) was added Nu,Nu-diisopropylethylamine (DIEA) (0.5 mL, 0.30 mmol). The mixture was stirred at room temperature for 2 hours. The solvent was removed by rotary evaporation. The residue was purified by reverse phase HPLC to give 5-(3-fluorophenyl)-N-((2'- (trifluoromethyl)-2,4'-bipyridin-5-yl)methyl)picolinamide 33 as a white powder. MS m/z 453.70 (M + 1); 1H NMR 400 MHz (DMSO-d6) delta 9.63 (t, 1H, J = 6.4 Hz), 9.01 (d, 1H, J = 1.6 Hz), 8.89 (d, 1H, J = 5.2 Hz), 8.77 (d, 1H, J = 1.6 Hz), 8.50 (s, 1H), 8.38-8.33 (m, 2H), 8.26 (d, 1H, J = 8.0 Hz), 8.13 (d, 1H, J = 8.0 Hz), 7.95 (dd, 1H, Jl = 8.2 Hz, J2 = 2.0 Hz ), 7.75-7.68 (m, 2H), 7.62-7.56 (m, 1H), 7.32 (m, 1H), 4.62 (d, 2H, J = 6.4 Hz).

Reference： [1]Patent: WO2012/3189,2012,A1 .Location in patent: Page/Page column 87-88

6
C₁₂H₇FNO₂^(1-)*Na⁽¹⁺⁾ [ No CAS ]
[ 1158763-55-3 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; In water;	[0157] Step 3: To a round bottom flask was added methyl 5-bromopicolinate 6-5 (900mg, 4.2 mmol), 3-fluorophenylboronic acid 6-6 (875 mg, 6.3 mmol), Pd(PPh3)4 (482 mg, 0.42 mmol), saturated Na2C03 (3 mL), ethanol (3 mL) and toluene (9 mL). The reaction was refluxed at 100C for 3 hours. The reaction was cooled down to room temperature, and the precipitate was collected by filtration and briefly washed with ethyl acetate. The sodium salt was acidified with IN HC1 to give 5-(3-fluorophenyl)picolinic acid 6-7 as a white solid. MS m/z 218.1 (M + 1).

Reference： [1]Patent: WO2012/3189,2012,A1 .Location in patent: Page/Page column 74

7
[ 1354355-67-1 ]
[ 1158763-55-3 ]

Yield	Reaction Conditions	Operation in experiment
	With trifluoroacetic acid; In dichloromethane; at 20℃; for 2h;	[0190] Step 3: To a solution of tert-butyl 5-(3-fluorophenyl)picolinate 33-5 (414 mg, 1.51 mmol) in dichloromethane (3 mL) was added TFA (1.5 mL) dropwise at room temperature. The mixture was stirred at room temperature for 2 hours. The mixture was diluted with dichloromethane (100 mL) and H20 (100 mL), adjusted with Na2C03 to pH around 4, and separated. The organic layer was washed with H20 and brine, dried over Na2S04, concentrated to dryness to afford 5-(3-fluorophenyl)picolinic acid 6-7 as an off-white solid. MS m/z 218.1 (M + 1)

Reference： [1]Patent: WO2012/3189,2012,A1 .Location in patent: Page/Page column 87

8
[ 1158763-55-3 ]
C₁₂H₇ClFNO [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With thionyl chloride; for 1h;Reflux;	General procedure: Compounds 6a-g, 7a-g and 8a-g were synthesized according to the procedures reported by our research group [11,12]. Then compounds 6a-g, 7a-g and 8a-g (0.02 mmol) were dissolved in thionyl chloride (8 mL) and refluxed for 1 h. The reaction mixture was evaporated to yield the corresponding chloride which was dissolved in dichloromethane (10 mL). The solution of 9a-g, 10a-g or 11a-g was used for the next step without further purification.
	With oxalyl dichloride; In dichloromethane; N,N-dimethyl-formamide; at 20℃; for 0.166667h;	General procedure: Oxalyl chloride (1.6 mmol) was added dropwise to astirred mixture of compounds 9a-k or 10a-k (0.8 mmol) and DMF (0.01 mmol) in dichloromethane (40 mL) in room temperature for 10 min, evaporated and the mixture was used for the next step immediately without further purification. The yield was 79%~85%.
	With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 20℃;	General procedure: Oxalyl chloride (0.4 mmol) was added drop-wise into astirred mixture of compounds 8a-k or 9a-k (0.2 mmol) andDMF(0.01 mmol) in dichloromethane (10 mL) under roomtemperature for 10 min, and the mixture was used in thecoming step immediately without further purification.

Reference： [1]Molecules,2017,vol. 22
[2]Medicinal Chemistry,2017,vol. 13,p. 176 - 185
[3]Medicinal Chemistry Research,2018,vol. 27,p. 374 - 387

9
[ 1158763-55-3 ]
5-(3-fluorophenyl)-N-(4-(8-morpholinoimidazo[1,2-a]pyrazin-6-yl)phenyl)picolinamide [ No CAS ]

Reference： [1]Molecules,2017,vol. 22

10
[ 30766-11-1 ]
[ 768-35-4 ]
[ 1158763-55-3 ]

Yield	Reaction Conditions	Operation in experiment
	With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate; In 1,4-dioxane; water; at 100℃;Inert atmosphere;	General procedure: To the mixture of an appropriate amount of 4-bromopyridine-carboxylic acid 6 (0.18g, 0.9 mmol,) or 5-bromopyridine-carboxylic acid 7, substituted phenylboronic acid 8a-k (0.18 mmol), anhydrous sodium carbonate (0.29 g, 2.7mmol), 1,4-dioxane (30 mL), H2O(10 mL), and bis(triphenylphosphine)palladium(II) dichloride (0.09 g, 0.135mmol) were added under an atmosphere of nitrogen at room temperature. The reaction mixture then was stirred at 100 C for 5-8 h and monitored by TLC. The reaction mixture was cooled to room temperature and the resulting precipitate was isolated by filtration to furnish the acid intermediate as the sodium salt, and then the solution was acidified to pH 5 to furnish the desired target compounds 9a-k and 10a-k. The productivity was 60%~78%.
	With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate; In 1,4-dioxane; water; at 100℃;Inert atmosphere;	General procedure: To the mixture of an appropriate amount of 4-bromopyridine-carboxylic acid 5 (0.9 mmol) or 5-bromo-pyridinecarboxylicacid 6, substituted phenylboronic acid 7a-k(0.18 mmol), anhydrous sodium carbonate (0.29 g, 2.7mmol), 1,4-dioxane (30 mL), H2O (10 mL), and bis (triphenylphosphine)palladium (II) dichloride (0.09 g, 0.135mmol) were added under an atmosphere of nitrogen at roomtemperature. The reaction mixture was then stirred at 100 Cfor 5-8 h and monitored by TLC. The reaction mixture wascooled to room temperature and the resulting precipitatewas isolated by filtration to furnish the acid intermediate asthe sodium salt, and then the solution was acidified to pH 5to furnish the desired target compounds 8a-k and 9a-k.

Reference： [1]Medicinal Chemistry,2017,vol. 13,p. 176 - 185
[2]Medicinal Chemistry Research,2018,vol. 27,p. 374 - 387

11
[ 1158763-55-3 ]
N-(3-fluoro-4-((2-(methylcarbamoyl)pyridin-4-yl)oxy)phenyl)-5-(3-fluorophenyl)picolinamide [ No CAS ]

Reference： [1]Medicinal Chemistry,2017,vol. 13,p. 176 - 185

12
[ 1158763-55-3 ]
5-(3-fluorophenyl)-N-(4-(2-(methylcarbamoyl) pyridin-4-yloxy) phenyl) picolinamide [ No CAS ]

Reference： [1]Medicinal Chemistry Research,2018,vol. 27,p. 374 - 387

13
[ 1158763-55-3 ]
(R)-tert-butyl (5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxido-1,2,4-thiadiazinan-3-ylidene)carbamate [ No CAS ]
(R)-tert-butyl (5-(2-fluoro-5-(5-(4-fluorophenyl)pyridine-2-carboxamido)phenyl)-2,5-dimethyl-1,1-dioxo-1,2,4-thiadiazine-3-ylidene)carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
92%		5-(3-Fluorophenyl)picolinic acid (281 mg, 1.3 mmol) was dissolved in dichloromethane (5 mL).N,N-diisopropylethylamine (251 mg, 1.94 mmol) was added at 0 C.Anhydrous magnesium sulfate (300 mg) and HATU (492 mg, 1.23 mmol),Stir at 0 C for 0.5 hours.Add (R)-tert-butyl(5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-1,2,4-thiadiazine-3 -ylidene) carbamate (250 mg, 0.65 mmol),Under a nitrogen atmosphere, stirring was continued at 0 C for 1 hour, and then transferred to room temperature for 3 hours.The reaction was stopped, washed with water (30 mL), dichloromethane (30 mL×2), dried over anhydrous sodium sulfate. 5/1)The title compound was obtained as a pale yellow solid (0.35 g, 92%).

Reference： [1]Patent: CN109180671,2019,A .Location in patent: Paragraph 0267; 0269; 0270

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Physical hazards
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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
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
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

[ CAS No. 1158763-55-3 ] {[proInfo.proName]}

Quality Control of [ 1158763-55-3 ]

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Product Details of [ 1158763-55-3 ]

Calculated chemistry of [ 1158763-55-3 ]

Physicochemical Properties

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Lipophilicity

Druglikeness

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Medicinal Chemistry

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Application In Synthesis of [ 1158763-55-3 ]

[ 1158763-55-3 ] Synthesis Path-Upstream 1~5

[ 1158763-55-3 ] Synthesis Path-Downstream 1~13

Related Functional Groups of [ 1158763-55-3 ]

Fluorinated Building Blocks

Aryls

Carboxylic Acids

Related Parent Nucleus of [ 1158763-55-3 ]

Pyridines

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[ 1158763-55-3 ]

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[ 1158763-55-3 ]