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[ CAS No. 881-50-5 ] {[proInfo.proName]}

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

2D 3D

Chemical Structure| 881-50-5

Chemical Structure| 881-50-5

Structure of 881-50-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 881-50-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 881-50-5 ]

SDS Specification

Alternatived Products of [ 881-50-5 ]

Product Citations

Product Details of [ 881-50-5 ]

CAS No. :	881-50-5	MDL No. :	MFCD00024299
Formula :	C₈H₇BrN₂O₃	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GUBNCRISSRANNO-UHFFFAOYSA-N
M.W :	259.06	Pubchem ID :	136690
Synonyms :

Calculated chemistry of [ 881-50-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.28
TPSA :	74.92 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	-0.07
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.489 mg/ml ; 0.00189 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.24 mg/ml ; 0.000925 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.247 mg/ml ; 0.000953 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.35

Safety of [ 881-50-5 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 881-50-5 ]

* 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 [ 881-50-5 ]

[ 881-50-5 ] Synthesis Path-Downstream 1~1

1
[ 881-50-5 ]
[ 4876-59-9 ]
N-(4-(4-(dimethylamino)piperidin-1-yl)-2-nitrophenyl)acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
42%	With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In toluene; for 4h;Inert atmosphere; Reflux;	N-(4-Bromo-2-nitrophenyl)acetamide 5a (14.17 g, 49.72 mmol), <strong>[4876-59-9]N,N-dimethylpiperidin-4-amine dihydrochloride</strong> 7a (10.00) g, 54.69 mmol), 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene (11.5 g, 19.88 mmol), tris(dibenzylideneacetone)dipalladium (9.1 g, 9.94 mmol) and cesium carbonate (48.40 g, 148.6 mmol) were dissolved in 150 mL of toluene under the protection of nitrogen, and heated to reflux for 4 hours. The reaction solution was cooled to room temperature, filtered, and concentrated under reduced pressure, the resulting residue was purified by silica gel column chromatography (eluent: B system) to obtain N-(4-(4-(dimethylamino)piperidin-1-yl)-2-nitrophenyl)acetamide 7b (6.40 g, brownish black solid), yield: 42%. MS m/z (ESI): 307.0 [M+1]

Reference： [1]Patent: EP3459952,2019,A1 .Location in patent: Paragraph 0129; 0130

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Isomers

Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Complex Metal Hydride Reductions ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Mannich Reaction ? Petasis Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Ugi Reaction ? Vilsmeier-Haack Reaction

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Precautionary Statements-General
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
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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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