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[ CAS No. 885270-32-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

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

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3d Animation Molecule Structure of 885270-32-6

Chemical Structure| 885270-32-6

Chemical Structure| 885270-32-6

Structure of 885270-32-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 885270-32-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 885270-32-6 ]

SDS Specification

Alternatived Products of [ 885270-32-6 ]

Product Details of [ 885270-32-6 ]

CAS No. :	885270-32-6	MDL No. :	MFCD08234654
Formula :	C₈H₈BrClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NOYAZORDAAINEF-UHFFFAOYSA-N
M.W :	235.51	Pubchem ID :	53403078
Synonyms :

Calculated chemistry of [ 885270-32-6 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.78
TPSA :	9.23 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0724 mg/ml ; 0.000307 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.27 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.41
Solubility :	0.00927 mg/ml ; 0.0000394 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Safety of [ 885270-32-6 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 885270-32-6 ]

* 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 [ 885270-32-6 ]
Downstream synthetic route of [ 885270-32-6 ]

[ 885270-32-6 ] Synthesis Path-Upstream 1~1

1
[ 82477-68-7 ]
[ 885270-32-6 ]

Reference： [1] Patent: WO2007/39736, 2007, A1, . Location in patent: Page/Page column 41
[2] Patent: US2008/293775, 2008, A1, . Location in patent: Page/Page column 23

[ 885270-32-6 ] Synthesis Path-Downstream 1~6

1
[ 885270-32-6 ]
[ 143-33-9 ]
[ 178486-31-2 ]

Yield	Reaction Conditions	Operation in experiment
	In N,N-dimethyl-formamide;	(iii) (3-chIoro-5-methoxyphenyl)acetonitrilePhosphorous tribromide (0.28 ml) was added to a solution of the product of step (ii) (1.55 g) in ether (20 ml) at 0 0C, then stirred for 30 min. The reaction mixture was partitioned between ether and aqueous sodium hydrogen carbonate, the organics were separated then dried (MgSO4) and evaporated under reduced pressure. The residue was dissolved in DMF (20 ml) and sodium cyanide (0.5 g) was added. The mixture was stirred overnight then partitioned between ether and water; the organics were separated, washed with aqueous sodium hydrogen carbonate then dried (MgSO4) and evaporated under reduced pressure. The residue was purified by flash column chromatography (eluent 1:1 ether/ isohexane) to give the subtitle compound (0.53g).1H NMR CDCl3-d6: delta 6.91-6.9 (IH, m), 6.86-6.85 (IH, m), 6.77-6.76 (IH, m), 3.79 (3H, s), 3.69 (2H, s).
	In N,N-dimethyl-formamide;Product distribution / selectivity;	(iii) (3-chloro-5-methoxyphenyl)acetonitrile Phosphorous tribromide (0.28 ml) was added to a solution of the product of step (ii) (1.55 g) in ether (20 ml) at 0 C., then stirred for 30 min. The reaction mixture was partitioned between ether and aqueous sodium hydrogen carbonate, the organics were separated then dried (MgSO4) and evaporated under reduced pressure. The residue was dissolved in DMF (20 ml) and sodium cyanide (0.5 g) was added. The mixture was stirred overnight then partitioned between ether and water; the organics were separated, washed with aqueous sodium hydrogen carbonate then dried (MgSO4) and evaporated under reduced pressure. The residue was purified by flash column chromatography (eluent 1:1 ether/isohexane) to give the subtitle compound (0.53 g). 1H NMR CDCl3-d6: delta 6.91-6.9 (1H, m), 6.86-6.85 (1H, m), 6.77-6.76 (1H, m), 3.79 (3H, s), 3.69 (2H, s).

Reference： [1]Patent: WO2007/39736,2007,A1 .Location in patent: Page/Page column 41
[2]Patent: US2008/293775,2008,A1 .Location in patent: Page/Page column 23

2
[ 82477-68-7 ]
[ 885270-32-6 ]

Yield	Reaction Conditions	Operation in experiment
79%	With phosphorus tribromide; In diethyl ether; at 0 - 20℃; for 2h;	To a solution of (3-chloro-5-methoxyphenyl)methanol (2.0 g, 1 1 .6 mmol) in diethyl ether (20 ml_) at 0 C was added phosphorus tribromide (0.5 ml_). The reaction mixture was stirred at 0 C for 2 h. Reaction was poured into saturated aqueous sodium bicarbonate (150 ml_) and extracted with ethyl acetate (200 ml_ x 2). The combined organic phases were dried over sodium sulfate, filtered and concentrated to afford 1 -(bromomethyl)-3-chloro-5-methoxybenzene (2.15 g, 9.16 mmol, 79%) as a light-yellow solid. Used in the next step directly without additional purification.
	With phosphorus tribromide; In diethyl ether; at 0℃; for 0.5h;	(iii) (3-chIoro-5-methoxyphenyl)acetonitrilePhosphorous tribromide (0.28 ml) was added to a solution of the product of step (ii) (1.55 g) in ether (20 ml) at 0 0C, then stirred for 30 min. The reaction mixture was partitioned between ether and aqueous sodium hydrogen carbonate, the organics were separated then dried (MgSO4) and evaporated under reduced pressure. The residue was dissolved in DMF (20 ml) and sodium cyanide (0.5 g) was added. The mixture was stirred overnight then partitioned between ether and water; the organics were separated, washed with aqueous sodium hydrogen carbonate then dried (MgSO4) and evaporated under reduced pressure. The residue was purified by flash column chromatography (eluent 1:1 ether/ isohexane) to give the subtitle compound (0.53g).1H NMR CDCl3-d6: delta 6.91-6.9 (IH, m), 6.86-6.85 (IH, m), 6.77-6.76 (IH, m), 3.79 (3H, s), 3.69 (2H, s).
	With phosphorus tribromide; In diethyl ether; at 0℃; for 0.5h;	Phosphorous tribromide (0.28 ml) was added to a solution of the product of step (ii) (1.55 g) in ether (20 ml) at 0 C., then stirred for 30 min. The reaction mixture was partitioned between ether and aqueous sodium hydrogen carbonate, the organics were separated then dried (MgSO4) and evaporated under reduced pressure. The residue was dissolved in DMF (20 ml) and sodium cyanide (0.5 g) was added. The mixture was stirred overnight then partitioned between ether and water; the organics were separated, washed with aqueous sodium hydrogen carbonate then dried (MgSO4) and evaporated under reduced pressure. The residue was purified by flash column chromatography (eluent 1:1 ether/isohexane) to give the subtitle compound (0.53 g). 1H NMR CDCl3-d6: delta 6.91-6.9 (1H, m), 6.86-6.85 (1H, m), 6.77-6.76 (1H, m), 3.79 (3H, s), 3.69 (2H, s).

Reference： [1]Patent: WO2019/183587,2019,A1 .Location in patent: Page/Page column 126; 156
[2]Patent: WO2007/39736,2007,A1 .Location in patent: Page/Page column 41
[3]Patent: US2008/293775,2008,A1 .Location in patent: Page/Page column 23

3
[ 885270-32-6 ]
2,4-dimethyl-N-(4-(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)thiazol-2-yl)oxazole-5-carboxamide [ No CAS ]
N-(4-(1-(3-chloro-5-methoxybenzyl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)thiazol-2-yl)-2,4-dimethyloxazole-5-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
96%		To a solution of 2,4-dimethyl-2-(4-(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)thiazol-2-yl)oxazole-5-carboxamide (0.050 g, 0.136 mmol) in anhydrous dimethylformamide (3 mL) in a flamed dried flask under argon atmosphere at 0 C. was added sodium hydride (60% in mineral oil, 0.014 g, 0.339 mmol) was added in one portion. The reaction was stirred for 10 min at 0 C. then <strong>[885270-32-6]1-(bromomethyl)-3-chloro-5-methoxybenzene</strong> (0.034 g, 0.143 mmol) was added as a solid in one portion. The mixture was stirred for 90 minutes, then 1 hour at room temperature. After consumption of starting material, the reaction mixture was quenched with saturated ammonium chloride (25 mL) and extracted with ethyl acetate (2*25 mL). The combined organics were washed once with saturated sodium bicarbonate (50 mL) and dried over anhydrous sodium sulfate. The concentrated residue was purified by flash chromatography over silica gel using 95:5 dichloromethane/methanol to give N-(4-(4-(1-(3-chloro-5-methoxybenzyl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)thiazol-2-yl)-2,4-dimethyloxazole-5-carboxamide (0.068 g, 96%) as beige solid. 1H NMR (400 MHz, DMSO-d): delta 12.52 (s, 1H), 7.81 (d, 1H, J=2.0 Hz), 7.70 (dd, 1H, J=8.4, 1.6 Hz), 7.58 (s, 1H), 6.98 (d, 1H, J=8.4 Hz), 6.90 (m, 1H), 6.86 (m, 1H), 6.78 (m, 1H), 5.13 (bs, 2H), 3.74 (s, 3H), 3.01 (m, 2H), 2.75 (m, 2H), 2.48 (s, 3H), 2.40 (s, 3H). MS (ESI): Calcd. for C26H23ClN4O4S: 523, found 524 (M+1)+.

Reference： [1]Patent: US2018/201610,2018,A1 .Location in patent: Paragraph 0255; 0256

4
[ 827614-64-2 ]
[ 885270-32-6 ]
5-(3-chloro-5-methoxybenzyl)pyridin-2-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
79%	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate; In water; acetonitrile; at 80℃; for 1h;	General procedure: A mixture of 1 -bromo-3-(bromomethyl)benzene(2.2 g, 8.87 mmol), 5-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2-yl)pyridin-2-amine (2.2 g, 10.0 mmol), [1 ,1 '-b/s(diphenylphosphino)ferrocene]dichloropalladium(ll)-dichloromethane complex (0.361 g, 0.44 mmol), potassium carbonate (2.45 g, 17.7 mmol), acetonitrile (80 ml_) and water (16 ml_) was stirred at 80 C under nitrogen for 2 h. The mixture was poured into water, extracted with ethyl acetate (150 ml_ x 2). The combined organic phase was concentrated. The residue was purified by column chromatography (silica gel, petroleum ether/ethyl acetate = 1 /1 ) to afford compound 5-(3-bromobenzyl)pyridin-2-amine (1 .6 g, 6.10 mmol, 68.8%) as a light-yellow oil.

Reference： [1]Patent: WO2019/183587,2019,A1 .Location in patent: Page/Page column 125; 126-127; 156-157

5
[ 885270-32-6 ]
N-(5-(3-chloro-5-methoxybenzyl)pyridin-2-yl)-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide [ No CAS ]

Reference： [1]Patent: WO2019/183587,2019,A1

6
[ 885270-32-6 ]
N-(5-(3-chloro-5-methoxybenzyl)pyridin-2-yl)-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide [ No CAS ]

Reference： [1]Patent: WO2019/183587,2019,A1

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Ghs Precautionary Statements

Precautionary Statements-General
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Prevention
Code	Phrase
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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
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
P231	Handle under inert gas.
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P233	Keep container tightly closed.
P234	Keep only in original container.
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P270	Do not eat, drink or smoke when using this product.
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Response
Code	Phrase
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P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
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P378
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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
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.
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P370 + P378	In case of fire:
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P401
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Ghs Hazard Statements

Physical hazards
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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
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
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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
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H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
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H300	Fatal if swallowed
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
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