[ CAS No. 1206968-92-4 ] {[proInfo.proName]}

Name: 1206968-92-4|(5-Bromo-3-fluoropyridin-2-yl)methanol|97%
Brand: Ambeed
SKU: A149976
Price: 24.0 USD
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Rating: 92 (22 reviews)

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3d Animation Molecule Structure of 1206968-92-4

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Quality Control of [ 1206968-92-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1206968-92-4 ]

SDS Specification

Alternatived Products of [ 1206968-92-4 ]

Product Details of [ 1206968-92-4 ]

CAS No. :	1206968-92-4	MDL No. :	MFCD16607004
Formula :	C₆H₅BrFNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NPFXRHRCWLBISH-UHFFFAOYSA-N
M.W :	206.01	Pubchem ID :	57416937
Synonyms :

Calculated chemistry of [ 1206968-92-4 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.02
TPSA :	33.12 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	2.09 mg/ml ; 0.0102 mol/l
Class :	Very soluble
Log S (Ali) :	-1.07
Solubility :	17.7 mg/ml ; 0.0858 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.21 mg/ml ; 0.00102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Safety of [ 1206968-92-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1206968-92-4 ]

* 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 [ 1206968-92-4 ]
Downstream synthetic route of [ 1206968-92-4 ]

[ 1206968-92-4 ] Synthesis Path-Upstream 1~2

1
[ 1211538-72-5 ]
[ 1206968-92-4 ]

Yield	Reaction Conditions	Operation in experiment
82%	With sodium tetrahydroborate In ethanol for 4 h; Reflux	To a solution of methyl 5-bromo-3-fluoro-2-pyridinecarboxylate (12.82 mmol) in absolute ethanol (50.0 ml) was added sodium borohydride (64.1 mmol). The suspension was heated at reflux for 4 h then cooled and evaporated under reduced pressure. The resulting residue was taken into a mixture of saturated aqueous sodium bicarbonate and brine then extracted with ethyl acetate. The extracts were dried (sodium sulfate) then treated with silica powder (~3g) and evaporated to dryness. Purification by silica gel chromatography (10percent hexanes in ethyl acetate) afforded the title compound (2.27 g, 82percent) as a white solid. MS(ES)+ m/e 205.9, 207.7 [M+H]⁺. 1H NMR (400 MHz, DMSO- 6) δ ppm 4.55 (dd, J=6.06, 2.27 Hz, 2 H) 5.40 (t, J=6.06 Hz, 1 H) 8.15 (dd, J=9.35, 1.77 Hz, 1 H) 8.52 - 8.57 (m, 1 H).

Reference： [1] Patent: WO2014/8223, 2014, A2, . Location in patent: Page/Page column 133-134

2
[ 669066-91-5 ]
[ 1206968-92-4 ]

Reference： [1] Patent: WO2014/8223, 2014, A2,
[2] Patent: WO2014/130608, 2014, A1, . Location in patent: Page/Page column 115-116
[3] Patent: WO2014/179564, 2014, A1,

[ 1206968-92-4 ] Synthesis Path-Downstream 1~9

2
[ 1206968-92-4 ]
[ 124-63-0 ]
[ 1293407-74-5 ]

Yield	Reaction Conditions	Operation in experiment
73%	With triethylamine; In dichloromethane; at 0℃; for 0.5h;	To a solution of <strong>[1206968-92-4](5-bromo-3-fluoro-2-pyridinyl)methanol</strong> (2.427 mmol) and triethylamine (6.07 mmol) in dichloromethane (20 ml) cooled to 0 C was added neat methanesulfonyl chloride (3.64 mmol). The reaction stirred for 30 minutes then was treated with silica powder (~2g) and evaporated under reduced pressure to dryness. Purification by silica gel chromatography (40% ethyl acetate in hexanes) afforded the title compound (527 mg, 73%) as a pink oil that solidified on standing. MS(ES)+ m/e 284.1 , 286.1 [M+H]+. 1H NMR (400 MHz, DMSO- 6) delta ppm 3.27 (s, 3 H) 5.35 (d, J=2.02 Hz, 2 H) 8.33 (dd, J=9.35, 1.77 Hz, 1 H) 8.66 (s, 1 H).

Reference： [1]Patent: WO2014/8223,2014,A2 .Location in patent: Page/Page column 134

3
[ 851985-81-4 ]
[ 1206968-92-4 ]
[ 1534373-31-3 ]

Yield	Reaction Conditions	Operation in experiment
150 mg	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate; In 1,4-dioxane; water; at 100℃; for 0.5h;Inert atmosphere; Microwave irradiation;	A microwave vial was charged, in succession, with (5 -bromo-3 -fluoropyridin-2- yl)methanol (100 mg, 0.485 mmol), 7-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)quinoline (124 mg, 0.485 mmol), 1 , -bis(diphenylphosphino)ferrocene-palladium(II)dichloride dichloromethane complex (35 mg, 0.043 mmol), 1,4-dioxane (3 mL), and 2M aq. potassium carbonate (1.5 mL). The vial was capped, purged with nitrogen, and stirred at 100 C. After 30 minutes, the reaction mixture was cooled to room temperature, allowing the organic phase to separate from the aqueous. The organic layer was removed and filtered through a plug of Celite and sodium sulfate. The plug was washed with dioxane (10 mL). The organic filtrate was concentrated in vacuo. Purification via flash chromatography (0-10% methanol/dichloromethane) afforded the title compound (150 mg, 103%). Although the recovered weight exceeded the theoretical yield, the compound was used without further purification. MS(ES)+ m/e 255.2 [M+H]+.

Reference： [1]Patent: WO2014/8223,2014,A2 .Location in patent: Page/Page column 103

4
[ 1211538-72-5 ]
[ 1206968-92-4 ]

Yield	Reaction Conditions	Operation in experiment
82%	With sodium tetrahydroborate; In ethanol; for 4.0h;Reflux;	To a solution of methyl 5-bromo-3-fluoro-2-pyridinecarboxylate (12.82 mmol) in absolute ethanol (50.0 ml) was added sodium borohydride (64.1 mmol). The suspension was heated at reflux for 4 h then cooled and evaporated under reduced pressure. The resulting residue was taken into a mixture of saturated aqueous sodium bicarbonate and brine then extracted with ethyl acetate. The extracts were dried (sodium sulfate) then treated with silica powder (~3g) and evaporated to dryness. Purification by silica gel chromatography (10% hexanes in ethyl acetate) afforded the title compound (2.27 g, 82%) as a white solid. MS(ES)+ m/e 205.9, 207.7 [M+H]+. 1H NMR (400 MHz, DMSO- 6) delta ppm 4.55 (dd, J=6.06, 2.27 Hz, 2 H) 5.40 (t, J=6.06 Hz, 1 H) 8.15 (dd, J=9.35, 1.77 Hz, 1 H) 8.52 - 8.57 (m, 1 H).

Reference： [1]Patent: WO2014/8223,2014,A2 .Location in patent: Page/Page column 133-134

5
[ 669066-91-5 ]
[ 1206968-92-4 ]

Yield	Reaction Conditions	Operation in experiment
	With borane-THF; In tetrahydrofuran; at 0 - 20℃; for 20h;Inert atmosphere;	To a solution of <strong>[669066-91-5]5-bromo-3-fluoropyridine-2-carboxylic acid</strong> (2.02 g, 9.18 mmol) in THF (20 ml) was added dropwise at 0C under N2, borane tetrahydrofuran complex (23 ml, 23.00 mmol). The reaction was allowed to warm to ambient temperature and stirred for 20 h. Then the reaction was quenched with MeOH and the mixture was heated to 80 C for 1 h. The reaction mixture was concentrated in vacuo. The resulting residue was preabsorbed onto Celite with MeOH for solid phase loading and purified via MPLC (ISCO 40 g, product eluted at 47% EtOAc/hexane) with gradient elution 0-100% EtOAc/hexane to give the title compound. 1H NMR (500 MHz, CHCl3-d): 4.78 (s, 2 H), 7.59 (dt, 1 H, J = 8.51, 1.94 Hz), 8.47 (s, 1 H); LC/MS (m/z): 206.1 (M+H)+.

Reference： [1]Patent: WO2014/8223,2014,A2
[2]Patent: WO2014/130608,2014,A1 .Location in patent: Page/Page column 115-116
[3]Patent: WO2014/179564,2014,A1

6
[ 1206968-92-4 ]
[ 1534373-32-4 ]

Reference： [1]Patent: WO2014/8223,2014,A2

7
[ 1206968-92-4 ]
[ 1534371-87-3 ]

Reference： [1]Patent: WO2014/8223,2014,A2

8
C₇H₅BrFNO₂*(x)ClH [ No CAS ]
[ 1206968-92-4 ]

Yield	Reaction Conditions	Operation in experiment
150 mg	With sodium tetrahydroborate; calcium chloride; In tetrahydrofuran; ethanol; at 0 - 20℃;Inert atmosphere;	[00185] Calcium chloride (500 mg, 4.5 mmol) in anhydrous THF/EtOH (1/1, 10 mL) was stirred at rt under N2 until dissolved completed. The solution was cooled to 0 C and NaBH4 (342 mg, 9.0 mmol) was added. After being stirred at 0 C for 30 mm, a solution of 68 (350 mg, 1.49 mmol) in anhydrous THF/EtOH (1/1, 6 mL) was added. The mixture was warmed to rt and stirred overnight. The reaction mixture was quenched with sat. NH4C1 solution (10 mL). The mixture was filtered and the filtrate was extracted with ethyl acetate (20 mL X 3). The combined organic layers were washed with water (50 mL X 3) and brine (50 mL), dried over anhydrous Na2SO4, filtered and concentrated under reduced pressure. The residue was purified by preparative TLC with petroleum ether / ethyl acetate 3/1 to afford to afford alcohol 69 (150 mg, 49%) as a white solid.

Reference： [1]Patent: WO2014/179564,2014,A1 .Location in patent: Paragraph 00185

9
[ 1206968-92-4 ]
5-bromo-2-(chloromethyl)-3-fluoropyridine hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With thionyl chloride; In dichloromethane; for 3.0h;Inert atmosphere; Reflux;	[00186] To a solution of 69 (90 mg, 0.44 mmol) in anhydrous CH2C12 (1 mL) was added sulfonyl chloride (0.2 mL) at rt under N2. The mixture was stirred at reflux for 3 h. The mixture was concentrated under reduced pressure to afford crude chloride q (HC1 salt, 100 mg, 100%) as a yellow solid, which was used for the next step directly without further purification. LC-MS tR = 0.796 mm in 5-95 AB_1 .5 mm chromatography (Welch Xtimate MK RP-18e 25-2mm), MS (ESI) m/z 223.6 [M+H].

Reference： [1]Patent: WO2014/179564,2014,A1 .Location in patent: Paragraph 00186

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Physical hazards
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
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. 1206968-92-4 ] {[proInfo.proName]}

Quality Control of [ 1206968-92-4 ]

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Product Details of [ 1206968-92-4 ]

Calculated chemistry of [ 1206968-92-4 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1206968-92-4 ]

Application In Synthesis of [ 1206968-92-4 ]

[ 1206968-92-4 ] Synthesis Path-Upstream 1~2

[ 1206968-92-4 ] Synthesis Path-Downstream 1~9

Related Functional Groups of [ 1206968-92-4 ]

Fluorinated Building Blocks

Bromides

Alcohols

Related Parent Nucleus of [ 1206968-92-4 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1206968-92-4 ]

Related Parent Nucleus of
[ 1206968-92-4 ]