[ CAS No. 936728-22-2 ]

Name: 936728-22-2|3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid|98%
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SKU: A405683
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Quality Control of [ 936728-22-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 936728-22-2 ]

SDS Specification

Alternatived Products of [ 936728-22-2 ]

Product Details of [ 936728-22-2 ]

CAS No. :	936728-22-2	MDL No. :	MFCD12756465
Formula :	C₁₃H₁₆BFO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NMYIHYHALOHVHV-UHFFFAOYSA-N
M.W :	266.07	Pubchem ID :	46739807
Synonyms :

Calculated chemistry of [ 936728-22-2 ]

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.84
TPSA :	55.76 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.63

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.85

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.171 mg/ml ; 0.000643 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.117 mg/ml ; 0.000439 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0594 mg/ml ; 0.000223 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.92

Safety of [ 936728-22-2 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 936728-22-2 ]

* 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 [ 936728-22-2 ]

[ 936728-22-2 ] Synthesis Path-Downstream 1~13

1
[ 124-38-9 ]
[ 1435-51-4 ]
[ 1195-66-0 ]
[ 936728-22-2 ]

Yield	Reaction Conditions	Operation in experiment
46%	Stage #1: 1,3-dibromo-5-fluorobenzene With n-butyllithium In diethyl ether; hexane at -80℃; for 0.5h; Inert atmosphere; Stage #2: 2-methoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane In tetrahydrofuran; diethyl ether; hexane at -70℃; for 0.5h; Inert atmosphere; Stage #3: carbon dioxide Further stages;

Reference： [1]Location in patent: experimental part Kurach, Pawel; Lulinski, Sergiusz; Serwatowski, Janusz [European Journal of Organic Chemistry, 2008, # 18, p. 3171 - 3178]

Yield	Reaction Conditions	Operation in experiment
86%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane at 110℃; Inert atmosphere;	p General procedure: To a degassed souDon of 1,4-doxane (0.1 M), under an atmosphere of ntrogen,was addedthe benzoc acid (1 eq.), bs(pnacoato)dthoron (1 .5 eq.), and KOAc (4.4 eq.) sequenUafly.The mixture was degassed once again and then PdC2(dppf) (5 mo%) was added. Theresutng souUon was heated to 110°C overnight. The sovent was removed in vacuo to givea dark gummy residue, which was taken up nto EtOAc and H20. The organic ayer was separated and the aqueous was further extracted with EtOAc (2x). The combined organic ayers were washed with 2 M HC, dried over MgSO4 and concentrated in vacuo to give a dark brown sohd. The resutng sohd was trtu rated wth petroeum benzne to afford the Uflecompound. The foHowng compounds were made by the 8uzuk couphng method E

3
[ 936728-22-2 ]
[ 5985-99-9 ]
(R)-(3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)(2-propylpiperidin-1-yl)methanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
27%	With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 0.833333h;	23.23a 23a) (R)-(3-Fluoro-5-(4,4,5,5-tetramethyl-I ,3,2-dioxaborolan-2-yl)phenyl)(2-propylpiperidin-I -yl)methanone To a solution of 3-fluoro-5-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2-yl)benzoic acid (200 mg, 0.752 mmol), (R)-2-propylpiperidine (96 mg, 0.752 mmol) and 2,4,6-tripropyl- 1 ,3,5,2,4,6-trioxatriphosphinane 2,4,6-trioxide (T3P) (492 jjl, 0.827 mmol) indichloromethane (3758 jjl) was added DIPEA (197 p1, 1.127 mmol). After 50 mm at RT, partitioned with 10 mL EtOAc and 5 mL brine, and separated the resulting layers. Back- extracted aqueous with 3 x 5 mL EtOAc. Dried combined organics over Na2SO4, filtered, concentrated in vacuo to give a yellow oil. Purified by normal-phase CombiFlash ISCO (12 g Gold column, 0-50% EtOAc:Hexanes) to give (R)-(3-fluoro-5-(4,4,5,5-tetramethyl-1 3,2-dioxaborolan-2-yl)phenyl)(2-propylpiperidin-1-yl)methanone aa a clear, colorless oil (75.5 mg, 0.201 mmol, 27% yield). LC-MS mlz 376.3 (M+H), 1 .39 mm (ret. time).

Reference： [1]Current Patent Assignee: OTSUKA HOLDINGS CO LTD - WO2018/109641, 2018, A1 Location in patent: Page/Page column 117

4
[ 936728-22-2 ]
methyl 1-(3’-fluoro-5’-((R)-2-propylpiperidine-1-carbonyl)-[1,1‘-biphenyl]-3-yl)-2-(trans)-(2-(1-methyl-1H-1,2,3-triazol-4-yl)cyclopropyl)-1H-pyrrole-3-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide / dichloromethane / 0.83 h / 20 °C 2: tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate / 1,4-dioxane; water / 1 h / 100 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: OTSUKA HOLDINGS CO LTD - WO2018/109641, 2018, A1

5
[ 936728-22-2 ]
1-(3'-fluoro-5'-((R)-2-propylpiperidine-1-carbonyl)-[1,1'-biphenyl]-3-yl)-2-(trans)-(2-(1-methyl-1H-1,2,3-triazol-4-yl)cyclopropyl)-1H-pyrrole-3-carboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: N-ethyl-N,N-diisopropylamine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide / dichloromethane / 0.83 h / 20 °C 2: tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate / 1,4-dioxane; water / 1 h / 100 °C / Inert atmosphere 3: water; sodium hydroxide / methanol / 3 h / 80 °C

Reference： [1]Current Patent Assignee: OTSUKA HOLDINGS CO LTD - WO2018/109641, 2018, A1

6
[ 176548-70-2 ]
[ 73183-34-3 ]
[ 936728-22-2 ]

Yield	Reaction Conditions	Operation in experiment
	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane Reflux;

Reference： [1]Priebbenow, Daniel L.; Leaver, David J.; Nguyen, Nghi; Cleary, Benjamin; Lagiakos, H. Rachel; Sanchez, Julie; Xue, Lian; Huang, Fei; Sun, Yuxin; Mujumdar, Prashant; Mudududdla, Ramesh; Varghese, Swapna; Teguh, Silvia; Charman, Susan A.; White, Karen L.; Shackleford, David M.; Katneni, Kasiram; Cuellar, Matthew; Strasser, Jessica M.; Dahlin, Jayme L.; Walters, Michael A.; Street, Ian P.; Monahan, Brendon J.; Jarman, Kate E.; Jousset Sabroux, Helene; Falk, Hendrik; Chung, Matthew C.; Hermans, Stefan J.; Downer, Natalie L.; Parker, Michael W.; Voss, Anne K.; Thomas, Tim; Baell, Jonathan B. [Journal of Medicinal Chemistry, 2020, vol. 63, # 9, p. 4655 - 4684]

7
[ 109-04-6 ]
[ 936728-22-2 ]
3-fluoro-5-(pyridin-2-yl)benzoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; caesium carbonate In water; N,N-dimethyl-formamide at 110℃; Inert atmosphere;

8
[ 1722-12-9 ]
[ 936728-22-2 ]
3-fluoro-5-(pyrimidin-2-yl)benzoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; caesium carbonate In water; N,N-dimethyl-formamide at 110℃; Inert atmosphere;

9
[ 936728-22-2 ]
N'-(3-fluoro-5-(pyridin-2-yl)benzoyl)benzenesulfonohydrazide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; caesium carbonate / water; N,N-dimethyl-formamide / 110 °C / Inert atmosphere 2: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; 1-hydroxy-7-aza-benzotriazole / acetonitrile / 40 °C / Inert atmosphere

10
[ 936728-22-2 ]
N-(3-fluoro-5-(pyrimidin-2-yl)benzoyl)benzenesulfonohydrazide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; caesium carbonate / water; N,N-dimethyl-formamide / 110 °C / Inert atmosphere 2: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; 1-hydroxy-7-aza-benzotriazole / acetonitrile / 40 °C / Inert atmosphere

11
[ 936728-22-2 ]
2-(3-fluoro-5-(2-((2-fluorophenyl)sulfonyl)hydrazinecarbonyl)phenyl)pyridine 1-oxide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; caesium carbonate / water; N,N-dimethyl-formamide / 110 °C / Inert atmosphere 2: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; 1-hydroxy-7-aza-benzotriazole / acetonitrile / 40 °C / Inert atmosphere 3: 3-chloro-benzenecarboperoxoic acid / dichloromethane

12
[ 936728-22-2 ]
2-fluoro-N'-(3-fluoro-5-(pyrimidin-2-yl)benzoyl)benzenesulfonohydrazide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; caesium carbonate / water; N,N-dimethyl-formamide / 110 °C / Inert atmosphere 2: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; 1-hydroxy-7-aza-benzotriazole / acetonitrile / 40 °C / Inert atmosphere

13
[ 936728-22-2 ]
2-fluoro-N'-(3-fluoro-5-(pyridin-2-yl)benzoyl)benzenesulfonohydrazide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; caesium carbonate / water; N,N-dimethyl-formamide / 110 °C / Inert atmosphere 2: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; 1-hydroxy-7-aza-benzotriazole / acetonitrile / 40 °C / Inert atmosphere

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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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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. 936728-22-2 ]

Quality Control of [ 936728-22-2 ]

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Product Details of [ 936728-22-2 ]

Calculated chemistry of [ 936728-22-2 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 936728-22-2 ]

Application In Synthesis of [ 936728-22-2 ]

[ 936728-22-2 ] Synthesis Path-Downstream 1~13

Related Functional Groups of [ 936728-22-2 ]

Fluorinated Building Blocks

Organoboron

Aryls

Esters

Carboxylic Acids

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 936728-22-2 ]