[ CAS No. 499769-91-4 ] {[proInfo.proName]}

Name: 499769-91-4|Benzo[d]thiazol-6-ylboronic acid|95%
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SKU: A497830
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Quality Control of [ 499769-91-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 499769-91-4 ]

SDS Specification

Alternatived Products of [ 499769-91-4 ]

Product Details of [ 499769-91-4 ]

CAS No. :	499769-91-4	MDL No. :	MFCD05664651
Formula :	C₇H₆BNO₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HGXFPSLIIZOVMB-UHFFFAOYSA-N
M.W :	179.00	Pubchem ID :	4683196
Synonyms :

Calculated chemistry of [ 499769-91-4 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.45
TPSA :	81.59 Å²

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 :	No
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	-0.3
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.02 mg/ml ; 0.00569 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.457 mg/ml ; 0.00255 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.86
Solubility :	2.48 mg/ml ; 0.0138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Safety of [ 499769-91-4 ]

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 [ 499769-91-4 ]

* 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 [ 499769-91-4 ]
Downstream synthetic route of [ 499769-91-4 ]

[ 499769-91-4 ] Synthesis Path-Upstream 1~5

1
[ 53218-26-1 ]
[ 5419-55-6 ]
[ 499769-91-4 ]

Reference： [1] Patent: WO2014/151147, 2014, A1, . Location in patent: Paragraph 00154
[2] Patent: US9174994, 2015, B2, . Location in patent: Page/Page column 126

2
[ 95-16-9 ]
[ 499769-91-4 ]

Reference： [1] Patent: US2014/357651, 2014, A1,
[2] Patent: WO2014/151147, 2014, A1,
[3] Patent: US9174994, 2015, B2,

3
[ 2942-06-5 ]
[ 499769-91-4 ]

Reference： [1] Patent: US2014/357651, 2014, A1,
[2] Patent: WO2014/151147, 2014, A1,
[3] Patent: US9174994, 2015, B2,

4
[ 533-30-2 ]
[ 499769-91-4 ]

Reference： [1] Patent: US2014/357651, 2014, A1,
[2] Patent: WO2014/151147, 2014, A1,
[3] Patent: US9174994, 2015, B2,

5
[ 53218-26-1 ]
[ 499769-91-4 ]

Reference： [1] Patent: US2014/357651, 2014, A1, . Location in patent: Paragraph 0498

[ 499769-91-4 ] Synthesis Path-Downstream 1~17

1
[ 1532-97-4 ]
[ 499769-91-4 ]
[ 1610790-53-8 ]

Reference： [1]ACS Medicinal Chemistry Letters,2014,vol. 5,p. 760 - 765

2
[ 95-16-9 ]
[ 499769-91-4 ]

Reference： [1]Patent: US2014/357651,2014,A1
[2]Patent: WO2014/151147,2014,A1
[3]Patent: US9174994,2015,B2

3
[ 2942-06-5 ]
[ 499769-91-4 ]

Reference： [1]Patent: US2014/357651,2014,A1
[2]Patent: WO2014/151147,2014,A1
[3]Patent: US9174994,2015,B2

4
[ 533-30-2 ]
[ 499769-91-4 ]

Reference： [1]Patent: US2014/357651,2014,A1
[2]Patent: WO2014/151147,2014,A1
[3]Patent: US9174994,2015,B2

5
[ 53218-26-1 ]
[ 499769-91-4 ]

Reference： [1]Patent: US2014/357651,2014,A1 .Location in patent: Paragraph 0498

6
[ 53218-26-1 ]
[ 5419-55-6 ]
[ 499769-91-4 ]

Yield	Reaction Conditions	Operation in experiment
	With n-butyllithium;	A compound of Formula O-l is treated with, for example, nitric acid to produce a compound of Formula 0-2. The compound of Formula 0-2 is treated with a reducing agent such as stannous chloride to produce a compound of Formula 0-3. The compound of 0-3 is treated with sodium nitrate in acid and cupric bromide to produce a compound of Formula 0-4. The compound of 0-4 is treated a base such as butyl lithium and boron tris-isopropoxide to produce a compound of Formula 0-5.

Reference： [1]Patent: WO2014/151147,2014,A1 .Location in patent: Paragraph 00154
[2]Patent: US9174994,2015,B2 .Location in patent: Page/Page column 126

7
[ 499769-91-4 ]
[ 1350607-38-3 ]
[ 1350604-69-1 ]

Yield	Reaction Conditions	Operation in experiment
38%		General procedure: A glass microwave vesselwas chargedwith compound 60 (40 mg,0.128mmol), 4-(hydroxymethyl)phenylboronic acid (29 mg,0.192mmol), sodium carbonate (41 mg, 0.384 mmol), and dioxane/water (1.0mL:0.18 mL). The solution was purged with nitrogen for5 min, then Pd(PPh3)4 (15mg, 0.013 mmol) was added. The reactionmixture was stirred and heated at 120 C for 64 h. The reactionmixturewas filtered and washed with EtOAc/MeOH. The was concentratedand purified by reverse phase HPLC to give 21 mg (43%) ofthe title compound as an amorphous solid.

Reference： [1]Bioorganic and Medicinal Chemistry,2014,vol. 22,p. 6570 - 6585

8
[ 499769-91-4 ]
6-bromo-7-(5-methylfuran-2-yl)-1,8-naphthyridin-4(1H)-one [ No CAS ]
6-(benzo[d]thiazol-6-yl)-7-(5-methylfuran-2-yl)-1,8-naphthyridin-4(1H)-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
11%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; for 18h;Inert atmosphere;	To a solution of 6-bromo-7-(5-methylfuran-2-yl)-1,8-naphthyridin-4(1H)-one (100 mg, 0.33 mmol, 1 eq.) in 1,4 dioxane (8 mL): water (2 mL) was added <strong>[499769-91-4]benzo[d]thiazol-6-ylboronic acid</strong> (64 mg, 0.36 mmol, 1.1 eq.), K2CO3 (68 mg, 0.49 mmol, 1.5 eq.), Pd(PPh3)4(19 mg, 0.016 mmol, 0.05 eq.). The reaction mixture was deoxygenated using N2 atmosphere and the reaction mixture was heated at 80 C. for 18 h. The reaction was monitored by TLC and LCMS. The reaction mixture was diluted with water (50 mL) and extracted using ethyl acetate (2*50 mL). The separated organic layer was dried over sodium sulfate and concentrated under reduced pressure. The crude product was purified using reverse phase column chromatography to afford the desired product as off-white solid (14 mg, 11%). LCMS: 260 [M+1]+. 1H NMR (400 MHz, DMSO-d6) D 12.44 (d, J=4.82 Hz, 1H), 9.47 (s, 1H), 8.20-8.28 (m, 2H), 8.15 (d, J=8.33 Hz, 1H), 7.92-7.97 (m, 1H), 7.50 (dd, J=1.75, 8.33 Hz, 1H), 6.07-6.12 (m, 2H), 5.86 (d, J=3.51 Hz, 1H), 2.20 (s, 3H).

Reference： [1]Patent: US2019/23702,2019,A1 .Location in patent: Paragraph 0431; 0440; 0441

9
[ 499769-91-4 ]
6-bromo-7-phenyl-1H-1,8-naphthyridin-4-one [ No CAS ]
6-(benzo[d]thiazol-6-yl)-7-phenyl-1,8-naphthyridin-4(1H)-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
10%	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium carbonate; In water; at 120.0℃; for 0.5h;Inert atmosphere; Microwave irradiation;	To a solution of 6-bromo-7-phenyl-1,8-naphthyridin-4(1H)-one (100 mg, 0.40 mmol, 1 eq.) in dioxane-water (10 mL) was added <strong>[499769-91-4]benzo[d]thiazol-6-ylboronic acid</strong> (86.0 mg, 0.48 mmol, 1.2 eq.), Na2CO3 (87 mg, 0.82 mmol, 2.5 eq.), and PdCl2(dppf)DCM (13.4 mg, 0.01 mmol, 0.05 eq.). The reaction mixture was deoxygenated with N2 and the reaction mixture was stirred at 120 C. for 30 min under microwave irradiation. The reaction mixture was cooled to RT, diluted with water (20 mL) and extracted with ethyl acetate (250 mL). Combined organic layer was washed with brine (20 mL) and dried over sodium sulfate. Removal of solvent under reduced pressure gave crude which was purified by reverse phase column chromatography to afford the desired product (3 mg 10%) as a light brown solid. LCMS: 356 [M+1]+ 1HNMR (400 MHz, DMSO-d6) delta 12.40 (s, 1H), 9.40 (s, 1H), 8.50 (s, 1H), 8.20 (s, 1H), 8.15-8.00 (m 2H), 7.43-7.18 (m, 6H), 6.20 (d, 1H).

Reference： [1]Patent: US2019/23702,2019,A1 .Location in patent: Paragraph 0374-0377

10
[ 499769-91-4 ]
5-bromo-6-phenylpyrazin-2-amine [ No CAS ]
5-(benzo[d]thiazol-6-yl)-6-phenylpyrazin-2-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
23.02%	With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate; In 1,2-dimethoxyethane; at 120.0℃; for 1h;Inert atmosphere; Microwave irradiation;	To a stirred solution of 5-bromo-6-phenylpyrazin-2-amine (0.500 g, 2.0 mmol, 1.0 eq.) and <strong>[499769-91-4]benzo[d]thiazol-6-ylboronic acid</strong> (0.467 g, 2.6 mmol, 1.3 eq.) in DME (8.0 mL) was added sodium carbonate (0.532 g, 4.99 mmol, 2.5 eq.) and 2 mL of water. The reaction mixture was deoxygenated using nitrogen gas Then Pd(PPh3)2.Cl2 complex (0.081 g, 0.05 eq. 0.1 mmol) was added. The reaction mixture was again purged with nitrogen and allowed to heat at 120 C. for 1 h under microwave irradiation. Progress of the reaction was monitored by TLC and LCMS Reaction mixture was allowed to cool to RT and quenched by adding water and extracted using ethyl acetate (3*100 mL). The combined organic layers were washed with brine, dried over anhydrous Na2SO4 and concentrated under vacuum to get the solid which was purified by normal phase column chromatography to get the desired product (0.140 g, 23.02%).

Reference： [1]Patent: US2019/23666,2019,A1 .Location in patent: Paragraph 0475; 0476; 0477; 0508; 0509; 0510

11
[ 173253-42-4 ]
[ 499769-91-4 ]
5-iodo-6-(1H-pyrazol-1-yl)pyrazin-2-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
28%	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium carbonate; In 1,4-dioxane; water; at 100℃; for 16h;Inert atmosphere; Microwave irradiation;	To a solution of 5-bromo-6-chloropyrazin-2-amine (0.600 g, 2.8 mmol, 1 eq.) and <strong>[499769-91-4]benzo[d]thiazol-6-ylboronic acid</strong> (0.412 g, 2.3 mmol, 0.8 eq.) in dioxane (8 mL) and water (2 mL) was added Na2CO3 (0.549 g, 5.18 mmol, 2 eq.). The reaction was purged with N2 and PdCl2(dppf)?DCM complex (0.117 g, 5 mol %). The reaction mixture was deoxygenated using N2 atmosphere and the reaction mixture was heated at 100 C. for 16 h under microwave irradiation. The reaction was monitored by TLC and LCMS The reaction mixture was diluted with water and extracted with ethyl acetate (3*100 mL). The separated organic layer was dried over anhydrous sodium sulphate and concentrated under reduced pressure. The crude product was purified by normal phase column chromatography to afford desired product (0.210 g, 28%).

Reference： [1]Patent: US2019/23666,2019,A1 .Location in patent: Paragraph 0545; 0546; 0547

12
[ 499769-91-4 ]
C₁₂H₈ClFN₄ [ No CAS ]
5-(1,3-benzothiazol-6-yl)-6-(3-fluorophenyl)imidazo[1,2-a]pyrazin-8-amine hydrochloride [ No CAS ]

Reference： [1]Patent: WO2019/2606,2019,A1 .Location in patent: Page/Page column 88; 89;112; 113

13
[ 499769-91-4 ]
(S)-N-(3-amino-1-cyano-3-oxopropyl)-3-((4-bromophenyl)sulfonyl)-2,2-dimethylpropanamide [ No CAS ]
(S)-N-(3-amino-1-cyano-3-oxopropyl)-3-(((benzo[d]thiazol-6-yl)phenyl)sulphonyl)-2,2-dimethylpropanamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
39%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate; In water; N,N-dimethyl-formamide; at 60.0℃;	General procedure: To a solu of 14 (60 mg, 0.14 mmol) in DMF (2 mL) was added selected aryl boronic acid (0.22 mmol) and 2 M Na2CO3 (0.2 mL). The reaction mixture was degassed with bubbling N2 (g) for 10 mins. Added PdCl2(dppf) (10 mg, 0.013 mmol), heated to 60 C and stirred for 10-30 mins. The reaction was cooled to room temperature, diluted with 5% LiCl (aq. Solu., 16 mL) and extracted with EtOAc (2 x 10 mL). The combined organic extracts were washed with 5% LiCl (aq. Solu., 2 x 15 mL) and brine (20 mL), dried over Na2SO4, passed through a plug of celite and concentrated under vacuum. The residue was purified by column chromatography using 0 to 100% EtOAc in hexanes then 0 to 10% MeOH in EtOAc to afford the desired product:

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2019,vol. 29,p. 1546 - 1548

14
[ 381233-96-1 ]
[ 499769-91-4 ]
4-(6-amino-5-(benzo[d]thiazol-6-yl)pyridin-3-yl)-2,6-difluorophenol [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2019,vol. 10,p. 1266 - 1271

15
[ 381233-96-1 ]
[ 499769-91-4 ]
C₁₂H₈BrN₃S [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2019,vol. 10,p. 1266 - 1271

16
[ 499769-91-4 ]
C₁₁H₇BrF₂N₂O [ No CAS ]
4-(2-amino-5-(benzo[d]thiazol-6-yl)pyridin-3-yl)-2,6-difluorophenol [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2019,vol. 10,p. 1266 - 1271

17
[ 499769-91-4 ]
[ 13480-36-9 ]
C₁₂H₁₁BN₂O₄S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
59%	In 1,4-dioxane at 70℃; for 24h; Dean-Stark;
59%	In 1,4-dioxane at 70℃; for 24h;

Reference： [1]Kelly, Aidan M.; Chen, Peng-Jui; Klubnick, Jenna; Blair, Daniel J.; Burke, Martin D. [Organic Letters, 2020, vol. 22, # 24, p. 9408 - 9414]
[2]Blair, Daniel J.; Burke, Martin D.; Chen, Peng-Jui; Kelly, Aidan M. [Organic Syntheses, 2022, vol. 99, p. 92 - 112]

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P502	Refer to manufacturer/supplier for information on recovery/recycling

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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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. 499769-91-4 ] {[proInfo.proName]}

Quality Control of [ 499769-91-4 ]

Related Doc. of [ 499769-91-4 ]

Product Details of [ 499769-91-4 ]

Calculated chemistry of [ 499769-91-4 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 499769-91-4 ]

Application In Synthesis of [ 499769-91-4 ]

[ 499769-91-4 ] Synthesis Path-Upstream 1~5

[ 499769-91-4 ] Synthesis Path-Downstream 1~17

Related Functional Groups of [ 499769-91-4 ]

Organoboron

Related Parent Nucleus of [ 499769-91-4 ]

Benzothiazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

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[ 499769-91-4 ]

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[ 499769-91-4 ]