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[ CAS No. 588729-99-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

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Chemical Structure| 588729-99-1

Chemical Structure| 588729-99-1

Structure of 588729-99-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 588729-99-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 588729-99-1 ]

SDS Specification

Alternatived Products of [ 588729-99-1 ]

Product Citations

Product Details of [ 588729-99-1 ]

CAS No. :	588729-99-1	MDL No. :	MFCD02682092
Formula :	C₅H₄BrClN₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZSEZSALOLWCCGT-UHFFFAOYSA-N
M.W :	207.46	Pubchem ID :	21858354
Synonyms :

Calculated chemistry of [ 588729-99-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.35
TPSA :	38.91 ?2

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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.355 mg/ml ; 0.00171 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	1.15 mg/ml ; 0.00553 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.15 mg/ml ; 0.000724 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Safety of [ 588729-99-1 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 588729-99-1 ]

* 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 [ 588729-99-1 ]

[ 588729-99-1 ] Synthesis Path-Downstream 1~1

1
[ 588729-99-1 ]
[ 885069-14-7 ]
[ 1112982-88-3 ]

Yield	Reaction Conditions	Operation in experiment
95%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 80℃; for 8h;Inert atmosphere;	In a 25 mL round bottom flask,I-2 (255 mg, 0.802 mmol) was added sequentially,5-bromo-2-chloro-3-aminopyridine (200 mg, 0.964 mmol),Potassium carbonate (322 mg, 2.41 mmol),Tetratriphenylphosphine palladium (90 mg, 0.078 mmol) and 1,4-dioxane/water (4 mL/0.4 mL)After reacting under a nitrogen atmosphere at 80C for 8 hours, the reaction solution was diluted with ethyl acetate and suction filtered.The solid was rinsed with ethyl acetate and dried to give a white solid (246 mg, 95%).
	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 80℃; for 8h;Inert atmosphere;	A solution of 5-bromo-2-chloropyridin-3-amine (200 mg, 0.96 mmol),<strong>[885069-14-7]N-(6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[d]thiazol-2-yl)acetamide</strong> (255 mg, 0.80mmol), K2CO3 (332 mg, 2.41 mmol) and Pd(PPh3)4 (90 mg, 0.078 mmol) in 1,4-dioxane/H2O (10 : 1, 4mL) was stirred at 80 C under N2 atmosphere for 8 h. After cooling to room temperature, the mixture was filtered and the filtrate was concentrated under vacuum. The resulting residue was recrystallized in ethyl acetate to give the title compound (246 mg, 96%) as a pale brown solid.

Reference： [1]Patent: CN107753483,2018,A .Location in patent: Paragraph 0036; 0038; 0043-0044
[2]Journal of Medicinal Chemistry,2011,vol. 54,p. 1789 - 1811
[3]Bioorganic and Medicinal Chemistry Letters,2015,vol. 25,p. 3665 - 3670

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? Mannich Reaction ? Petasis Reaction ? Preparation of Amines ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Dihalides ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Ugi Reaction

Historical Records

Related Functional Groups of
[ 588729-99-1 ]

Bromides

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Chlorides

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Amines

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Related Parent Nucleus of
[ 588729-99-1 ]

Pyridines

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Prevention
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P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
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P233	Keep container tightly closed.
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P235	Keep cool
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Response
Code	Phrase
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P321
P322
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
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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.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
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P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
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.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
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P401
P402	Store in a dry place.
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P402 + P404	Store in a dry place. Store in a closed container.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
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P501	Dispose of contents/container to ...
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Ghs Hazard Statements

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
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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
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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
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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
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H332	Harmful if inhaled
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H370	Causes damage to organs
H371	May cause damage to organs
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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

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