[ CAS No. 886372-88-9 ] {[proInfo.proName]}

Name: 886372-88-9|6-Bromothiazolo[5,4-b]pyridine|95%
Brand: Ambeed
SKU: A120738
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2D 3D

Structure of 886372-88-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 886372-88-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 886372-88-9 ]

SDS Specification

Alternatived Products of [ 886372-88-9 ]

Product Details of [ 886372-88-9 ]

CAS No. :	886372-88-9	MDL No. :	MFCD07375013
Formula :	C₆H₃BrN₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DBDUQNAKRDIQJF-UHFFFAOYSA-N
M.W :	215.07	Pubchem ID :	51063942
Synonyms :

Calculated chemistry of [ 886372-88-9 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.12
TPSA :	54.02 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.106 mg/ml ; 0.000493 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.169 mg/ml ; 0.000788 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.0753 mg/ml ; 0.00035 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Safety of [ 886372-88-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 886372-88-9 ]

* 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 [ 886372-88-9 ]

[ 886372-88-9 ] Synthesis Path-Downstream 1~4

1
[ 886372-88-9 ]
[ 1580489-62-8 ]

Reference： [1]Patent: WO2014/43272,2014,A1

2
[ 886372-88-9 ]
[ 73183-34-3 ]
[ 1580489-60-6 ]

Yield	Reaction Conditions	Operation in experiment
	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In toluene; at 100.0℃; for 1.5h;Inert atmosphere;	Example lb - Preparation of R2 groupPreparation of Thiazolo[5,4-b]pyridin-6-ol: 6-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)thiazolo[5,4-b]pyridine: A round bottom flask was charged with <strong>[886372-88-9]6-bromothiazolo[5,4-b]pyridine</strong> (430mg, 2.00 mmol), 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(l,3,2-dioxaborolane) (660 mg, 2.6mmol), KOAc (392mg, 4.00 mmol), toluene (10 ml), vacuum flushed with nitrogen (3x), and treated with PdCl2dppf (82 mg, 0.100 mmol), vacuum flushed (3x), and placed in a 100 C oil bath. After 1.5h reaction was complete by LCMS. Work-up: filtered, concentrated, and purified by flash chromatography (5-95% EtOAc/Hex). 610 mg (116%) of colorless oil was obtained, that was contaminated boron derived side products. This material was used in the next step without further purification. [0258] Thiazolo[5,4-b]pyridin-6-ol: To a solution of 6-(4,4,5,5-tetramethyl- l,3,2-dioxaborolan-2-yl)thiazolo[5,4-b]pyridine (524 mg, 2.0 mmol), dissolved in acetone (10 ml), was added a solution of Oxone (0.2M, 10 mL, 2.0 mmol), at room temperature. LCMS showed dissapearance of all starting material after lOmin. Work-up: the reaction was acidified with IN HCl, extracted with ether (5x25 mL), dried of Na2SC>4, and purified by PvPLC. Yield of yellow powder was 48mg (16%).

Reference： [1]Patent: WO2014/43272,2014,A1 .Location in patent: Paragraph 0257

3
[ 886372-88-9 ]
1-(3-amino-5-methyl-5H-chromeno[4,3-c]pyridin-8-yl)pyrrolidin-2-one [ No CAS ]
1-(5-methyl-3-(thiazolo[5,4-b]pyridin-6-ylamino)-5H-chromeno[4,3-c]pyridin-8-yl)pyrrolidin-2-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
10%	With tris-(dibenzylideneacetone)dipalladium(0); dicyclohexyl-(2?,4?,6?-triisopropyl-3,6-dimethoxy-[1,1?-biphenyl]-2-yl)phosphine; caesium carbonate; In 1,4-dioxane; at 100.0℃; for 16.0h;Inert atmosphere;	A mixture of l-(3-amino-5-methyl-5H-chromeno[4,3-c]pyridin-8-yl)pynOlidin-2- one (100 mg, 0.339 mmol), <strong>[886372-88-9]6-bromothiazolo[5,4-b]pyridine</strong> (109 mg, 0.508 mmol), Pd2(dba)3 (31 mg, 0.034 mmol), BrettPhos (36 mg, 0.068 mmol) and CS2CO3 (221 mg, 0.677 mmol) in anhydrous dioxane (3 mL) was degassed and purged with N2 for 3 times. Then the resulting reaction mixture was heated at 100 C for 16 h under N2 atmosphere. The reaction mixture turned into yellow suspension from red. Crude LCMS (Rt = 0.750 min; MS Calcd: 429.1 ; MS Found: 430.0 [M+H]+). To the reaction mixture was added water (25 mL), then extracted with EtOAc/THF (25 mL x3, 1/1). The combined organic layer was washed with brine (25 mL), dried over anhydrous Na2S04 and concentrated. The residue was purified by prep-HPLC (0.225% FA as an additive). Most of the MeCN was removed under reduced pressure and the remaining part was lyophilized to give the product, which was further triturated with MeCN (3 mL), then filtered and washed with MeCN (0.5 mL x2) and lyophilized to give l-(5-methyl-3- (thiazolo[5,4-b]pyridin-6-ylamino)-5H-chromeno[4,3-c]pyridin-8-yl)pyrrolidin-2-one (14.2 mg, yield: 10%) as a yellow solid. (0999) [0384] LCMS was taken on a quadrupole Mass Spectrometer on Shimadzu LCMS 2010 (Shim-pack XR-ODS 3.0*30 mm 2.2 pm) operating in ES (+) ionization mode. Flow Rate: 0.8 mL/min, Acquire Time: 3 min, Wavelength: UV220, Oven Tern.: 50 C, Mobile phase: from 90% [water + 0.04% TFA] and 10% [MeCN +0.02 % TFA] to 20% [water + 0.04% TFA] and 80% [MeCN + 0.02% TFA] in 1.35 min, then under this condition for 0.9 min, finally changed to 90% [water + 0.04% TFA] and 10% [MeCN + 0.02% TFA] and under this condition for 0.75 min. purity is 99.80%, Rt = 1.400 min; MS Calcd.: 429.1, MS Found: 430.0 [M+H]+. (1000) NMR (400 MHz, DMSO-r e) d 1.56 (3H, d, J= 6.4 Hz), 2.01-2.10 (2H, m), 2.52-2.54 (2H, m), 3.80-3.90 (2H, m), 5.31 (1H, q, J= 6.4 Hz), 6.79 (1H, s), 7.33 (1H, dd, J= 8.7, 2.1 Hz), 7.42 (1H, d, J= 2.0 Hz), 7.91 (1H, d, J= 8.8 Hz), 8.76 (1H, s), 8.79 (1H, d, J= 2.5 Hz), 9.14 (1H, d, J= 2.5 Hz), 9.50 (1H, s), 9.78 (1H, brs).

Reference： [1]Patent: WO2019/126730,2019,A1 .Location in patent: Paragraph 0383; 0384

4
[ 886372-88-9 ]
[ 3425-46-5 ]
[ 1160791-13-8 ]

Yield	Reaction Conditions	Operation in experiment
70%	With trifluoromethylsulfonic anhydride; [bis(acetoxy)iodo]benzene; iodine; In water; at 110℃; for 6h;Sealed tube; Green chemistry;	General procedure: To a 35 mL sealed tube was added benzo[d]thiazole 1a (0.2 mmol), KSeCN (43.2 mg, 0.3 mmol), I2 (10.2 mg, 20 mol %), PIDA (96.6 mg, 1.5 equiv) and Tf2O (0.8 equiv)in H2O (3 mL) under air. The reaction was heated at 110 oC for 6 h (oil bath), and then cooled down to room temperature. Ethyl acetate (20 mL) was added and the mixture was washed with water (3 × 10 mL). The organic layer was dried over anhydrous sodium sulfate and concentrated. The residue was purified by preparative TLC on silica gel plates using petroleum ether/EtOAc = 3/1 as the eluent to give the corresponding product 2a.

Reference： [1]Chinese Chemical Letters,2022,vol. 33,p. 1497 - 1500

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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
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H261	In contact with water releases flammable gas
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H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
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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
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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
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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. 886372-88-9 ] {[proInfo.proName]}

Quality Control of [ 886372-88-9 ]

Related Doc. of [ 886372-88-9 ]

Product Details of [ 886372-88-9 ]

Calculated chemistry of [ 886372-88-9 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 886372-88-9 ]

Application In Synthesis of [ 886372-88-9 ]

[ 886372-88-9 ] Synthesis Path-Downstream 1~4

Related Functional Groups of [ 886372-88-9 ]

Bromides

Related Parent Nucleus of [ 886372-88-9 ]

Other Aromatic Heterocycles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 886372-88-9 ]

Related Parent Nucleus of
[ 886372-88-9 ]