[ CAS No. 95383-26-9 ]

Name: 5-Bromo-4-fluoro-2-methoxybenzoic acid
Brand: Ambeed
SKU: A195839
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Quality Control of [ 95383-26-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 95383-26-9 ]

SDS

Product Details of [ 95383-26-9 ]

CAS No. :	95383-26-9	MDL No. :	MFCD15527529
Formula :	C₈H₆BrFO₃	Boiling Point :	317.9±42.0°C at 760 mmHg
Linear Structure Formula :	-	InChI Key :	-
M.W :	249.03	Pubchem ID :	18468178
Synonyms :

Computed Properties of [ 95383-26-9 ]

TPSA :Topological Polar Surface Area	46.5	H-Bond Acceptor Count :	4
XLogP3 :	2.2	H-Bond Donor Count :	1
SP3 :	0.13	Rotatable Bond Count :	2

Safety of [ 95383-26-9 ]

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

Application In Synthesis of [ 95383-26-9 ]

Upstream synthesis route of [ 95383-26-9 ]
Downstream synthetic route of [ 95383-26-9 ]

[ 95383-26-9 ] Synthesis Path-Upstream 1~1

1
[ 395-82-4 ]
[ 95383-26-9 ]

Yield	Reaction Conditions	Operation in experiment
96%	at 10 - 35℃; for 2.00 h;	( Step 1 )To a solution of 4-fluoro-2-methoxybenzoic acid (1.70 g) in acetic acid (20 mL) was added bromine (0.56 mL) at room temperature, and the mixture was stirred for 2 hr. Water was added to the reaction mixture, and the precipitate was collected by filtration with water and hexane to give 5-bromo-4-fluoro-2-methoxybenzoic acid (2.38 g, 96percent) as a white powder.¹H-NMR (300MHz, CDCl₃): δ 4.07 (3H, s) , 6.86 (IH, d, J=9.6Hz), 8.39 (IH, d, J=7.8Hz)

Reference： [1] Patent: WO2007/15588, 2007, A1. Location in patent: Page/Page column 90-91

[ 95383-26-9 ] Synthesis Path-Downstream 1~6

1
[ 95383-26-9 ]
5-(4-amino-5-((4,4-difluoropiperidin-1-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-N-((3R,4S)-4-fluoro-1-((R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl)-2-methoxybenzamide [ No CAS ]

Reference： [1]Patent: WO2019/147782,2019,A1

2
[ 95383-26-9 ]
5-(4-amino-5-((4,4-difluoropiperidin-1-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-N-((3R,4S)-4-fluoropyrrolidin-3-yl)-2-methoxybenzamide bis(trifluoroacetate) [ No CAS ]

Reference： [1]Patent: WO2019/147782,2019,A1

3
[ 95383-26-9 ]
tert-butyl (3R,4S)-3-(5-(4-amino-5-((4,4-difluoropiperidin-1-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-methoxybenzamido)-4-fluoropyrrolidine-1-carboxylate [ No CAS ]

Reference： [1]Patent: WO2019/147782,2019,A1

4
[ 95383-26-9 ]
tert-butyl (3S,4R)-3-fluoro-4-(4-fluoro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamido)pyrrolidine-1-carboxylate [ No CAS ]

Reference： [1]Patent: WO2019/147782,2019,A1

5
[ 95383-26-9 ]
tert-butyl (3R,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate [ No CAS ]
tert-butyl (3R,4S)-3-(5-bromo-4-fluoro-2-methoxybenzamido)-4-fluoropyrrolidine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
57%	With (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 2h;	A mixture of <strong>[95383-26-9]5-bromo-4-fluoro-2-methoxybenzoic acid</strong> (1 g, 4.02 mmol), tert-butyl (3R,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate (0.820 g, 4.02 mmol), Huenig's base (2.104 mL, 12.05 mmol) and BOP (2.131 g, 4.82 mmol) in DMF (10 mL) was stirred at rt for 2 h. Water was added and the resulting white precipitate was filtered and washed with water. The solid was dried to obtain tert-butyl (3R,4S)-3-(5-bromo-4-fluoro-2-methoxybenzamido)-4-fluoropyrrolidine-1-carboxylate (1g, 2.297 mmol, 57 % yield) as a white solid. (1690) MS ESI m/z 459.7(M+H)+ (1691) 1H NMR (400 MHz, DMSO-d6) delta 8.44 - 8.24 (m, 1H), 8.10 - 7.82 (m, 1H), 7.43 - 7.28 (m, 1H), 5.36 - 5.09 (m, 1H), 4.78 - 4.43 (m, 1H), 4.03 - 3.87 (m, 3H), 3.79 - 3.07 (m, 4H), 1.51 - 1.35 (m, 9H).

Reference： [1]Patent: WO2019/147782,2019,A1.Location in patent: Page/Page column 635

6
[ 95383-26-9 ]
[ 923281-64-5 ]

Yield	Reaction Conditions	Operation in experiment
100%		(Step 2)To a solution of the compound (2.37 g) obtained in Step 1 and Et3N (1.99 mL) in THF (25 mL) was added isobutyl chloroformate (1.48 mL) at room temperature, and the mixture was stirred for 30 min. The precipitate was collected by filtration with water and THF. The obtained precipitate was dissolved in a solution of NaBH4 (1.08 g) in water (12 mL) , and the mixture was stirred at room temperature for 1 hr . IN Hydrochloric acid was added to the reaction mixture, and the product was extracted with ethyl acetate. The organic layer was washed with brine, dried over anhydrous sodium sulfate and concentrated. The obtained residue was purified by silica gel column chromatography (NH Chromatorex) (solvent gradient; 0-»25% ethyl acetate/hexane) to give (5-bromo-4-fluoro-2- methoxyphenyl) methanol (2.33 g, 100%) as a colorless oil.1H-NMR (300MHz, CDCl3): delta 3.84 (3H, s) , 4.62 (2H, s) , 6.68 (IH, d, J=IO.5Hz), 7.46 (IH, d, J=7.8Hz)

Reference： [1]Patent: WO2007/15588,2007,A1.Location in patent: Page/Page column 91

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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
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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.
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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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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.
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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
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H221	Flammable gas
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
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H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
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H252	Self-heating in large quantities; may catch fire
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H261	In contact with water releases flammable gas
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H301	Toxic if swallowed
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H311	Toxic in contact with skin
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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
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H336	May cause drowsiness or dizziness
H340	May cause genetic defects
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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. 95383-26-9 ]

Quality Control of [ 95383-26-9 ]

Related Doc. of [ 95383-26-9 ]

Product Details of [ 95383-26-9 ]

Computed Properties of [ 95383-26-9 ]

Safety of [ 95383-26-9 ]

Application In Synthesis of [ 95383-26-9 ]

[ 95383-26-9 ] Synthesis Path-Upstream 1~1

[ 95383-26-9 ] Synthesis Path-Downstream 1~6

Related Functional Groups of [ 95383-26-9 ]

Aryls

Fluorinated Building Blocks

Bromides

Carboxylic Acids

Ethers

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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Related Functional Groups of
[ 95383-26-9 ]