[ CAS No. 115287-37-1 ] {[proInfo.proName]}

Name: 115287-37-1|N-Methyl-2-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]ethanamine|97%
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3d Animation Molecule Structure of 115287-37-1

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Quality Control of [ 115287-37-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 115287-37-1 ]

SDS Specification

Alternatived Products of [ 115287-37-1 ]

Product Details of [ 115287-37-1 ]

CAS No. :	115287-37-1	MDL No. :	MFCD08236712
Formula :	C₁₇H₁₉N₃O₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BDCVRCLAXLOSLH-UHFFFAOYSA-N
M.W :	345.35	Pubchem ID :	14645090
Synonyms :

Calculated chemistry of [ 115287-37-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.19
TPSA :	104.11 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	-0.66
Consensus Log Po/w :	2.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0368 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (Ali) :	-5.41
Solubility :	0.00134 mg/ml ; 0.00000388 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.72
Solubility :	0.00657 mg/ml ; 0.000019 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.32

Safety of [ 115287-37-1 ]

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 115287-37-1 ]

* 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.

Upstream synthesis route of [ 115287-37-1 ]
Downstream synthetic route of [ 115287-37-1 ]

[ 115287-37-1 ] Synthesis Path-Upstream 1~2

1
[ 3383-72-0 ]
[ 85176-37-0 ]
[ 115287-37-1 ]

Reference： [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 4, p. 1151 - 1155
[2] Patent: US4959366, 1990, A,

2
[ 115287-37-1 ]
[ 115256-11-6 ]

Reference： [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 4, p. 1151 - 1155

[ 115287-37-1 ] Synthesis Path-Downstream 1~3

1
[ 3383-72-0 ]
[ 85176-37-0 ]
[ 115287-37-1 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium iodide; potassium carbonate; In acetonitrile;	(A) 1-(4-Nitrophenoxy)-2-[N-methyl-N-(4-nitrophenethyl)amino]ethane STR25 To a solution of N-methyl-4-nitrophenethylamine (1.5 g) (J.O.C., [1956], 21, 45) and 2-[4-nitrophenoxy]ethyl chloride (1.55 g) (C.A., [1955], 49, 3163e) in acetonitrile (50 ml) was added potassium carbonate (1.25 g) and sodium iodide (1.2 g) and the suspension was stirred at reflux for 72 hours. After evaporation to dryness, the residual oily solid was partitioned between a 2N aqueous sodium bicarbonate solution and ethyl acetate. After two further extractions with ethyl acetate, the organic portions were combined, washed with a saturated aqueous brine solution, dried over magnesium sulphate, filtered and evaporated. The resultant orange solid (2.7 g) was crystallized from ethanol to give the title compound, (1.9 g), m.p. 74. Analysis %: Found: C,58.75; H,5.4; N,12.15; Calculated for C17 H19 N3 O4: C,59.1; H,5.5; N,12.2.

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 1151 - 1155
[2]Patent: US4959366,1990,A

2
[ 115287-37-1 ]
[ 115256-13-8 ]

Yield	Reaction Conditions	Operation in experiment
93.7%	With palladium 10% on activated carbon; In acetic acid butyl ester; ethyl acetate; at 6.0℃; under 2250.23 Torr; for 60.0h;	Weighing 110.00 g of N-methyl-N-[2-(4-nitrophenoxy)) ethyl ]-4-nitrophenylethylamine, adding 400 ml of butyl acetate and 260 ml of ethyl acetate, stirring until the raw materials are completely dissolved, adding a 16.5 g/10% palladium-carbon catalyst, and under the pressure of 0.3MPa, the reaction is carried out for 6 hours at the temperature of 60 DEG c, and the pressure in the kettle is not changed. The reaction solution is cooled to room temperature (20 +/-5 DEG c), suction filtration is carried out, and the filtrate is washed with 600 mL of saturated sodium chloride solution, drying the organic phase with anhydrous sodium sulfate, carrying out suction filtration, and concentrating the filtrate to obtain a viscous residue;Adding 220 ml of butyl acetate into the residue, stirring, and then adding 440 ml of n-hexane, cooling to 10 DEG c, stirring and crystallizing, carrying out suction filtration, washing normal hexane, and drying, so as to obtain a white powdery solid n-methyl-n-[2-(4-aminophenoxy)) ethyl ]-4-aminobenzene ethylamine 85.2 g, the yield is 93.7%, and the HPLC (high performance liquid chromatography) chemical purity is 99.95%
	aluminum nickel; In ethanol;	(B) 1-(4-Aminophenoxy)-2-[N-(4-aminophenethyl)-N-methylamino]ethane STR26 A solution of <strong>[115287-37-1]1-(4-nitrophenoxy)-2-[N-methyl-N-(4-nitrophenethyl)amino]ethane</strong> (1.5 g) in ethanol (100 ml) was stirred for hours at room temperature under three atmospheres of hydrogen in the presence of Raney nickel ("Nicat 102"-Trade Mark). The reaction mixture was filtered and evaporated to dryness. The residual oil was re-dissolved in ether, filtered and evaporated to give a yellow solid (1.1 g), which was crystallized from ethyl acetate/60-80 petroleum ether to give the title compound, (0.9 g), m.p. 73-74. Analysis %: Found: C,71.3; H,8.1; N,14.7; Calculated for C17 H23 N3 O: C,71.55; H,8.1; N,14.7.

Reference： [1]Patent: CN108164429,2018,A .Location in patent: Paragraph 0045; 0073-0074
[2]Journal of Medicinal Chemistry,1990,vol. 33,p. 1151 - 1155
[3]Patent: US4959366,1990,A

3
[ 115287-37-1 ]
[ 115256-11-6 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 1151 - 1155

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Isomers

Technical Information

• 1,4-Addition of an Amine to a Conjugated Enone • 1,4-Addition of an Amine to a Conjugated Enone • Acetal Formation • Amides Can Be Converted into Aldehydes • Amine Synthesis from Nitriles • Amine Synthesis from Nitriles • Amines Convert Acyl Chlorides into Amides • Amines Convert Esters into Amides • Azide Reduction by LiAlH4 • Azide Reduction by LiAlH4 • Basicity of Amines • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blanc Chloromethylation • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Chichibabin Reaction • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Conversion of Amino with Nitro • Deprotonation of Methylbenzene • Diazotization Reaction • DIBAL Attack Nitriles to Give Ketones • Directing Electron-Donating Effects of Alkyl • Electrophilic Chloromethylation of Polystyrene • Enamine Formation • Esters Are Reduced by LiAlH4 to Give Alcohols • Esters Hydrolyze to Carboxylic Acids and Alcohols • Ether Synthesis by Oxymercuration-Demercuration • Ethers Synthesis from Alcohols with Strong Acids • Formation of an Amide from an Amine and a Carboxylic Acid • Formation of an Amide from an Amine and a Carboxylic Acid • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • Grignard Reagents Transform Esters into Alcohols • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogenation of Benzene • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hofmann Elimination • Hofmann Rearrangement • Hydride Reductions • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Hydrolysis of Imines to Aldehydes and Ketones • Imine Formation from Amines and Aldehydes or Ketones • Leuckart-Wallach Reaction • Mannich Reaction • Methylation of Ammonia • Methylation of Ammonia • Nitration of Benzene • Nitrosation of Amines • Nomenclature of Ethers • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Peptide Bond Formation with DCC • Petasis Reaction • Preparation of Alkylbenzene • Preparation of Amines • Preparation of Ethers • Preparation of LDA • Primary Ether Cleavage with Strong Nucleophilic Acids • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Ethers • Reduction of an Amide to an Amine • Reduction of an Amide to an Amine • Reductive Amination • Reductive Amination • Reductive Removal of a Diazonium Group • Reverse Sulfonation——Hydrolysis • Ring Opening of Azacyclopropanes • Ring Opening of Azacyclopropanes • Ring Opening of Oxacyclobutanes • Ring Opening of Oxacyclopropane • Specialized Acylation Reagents-Vilsmeier Reagent • Strecker Synthesis • Sulfonation of Benzene • Synthesis of 2-Amino Nitriles • Synthesis of Alcohols from Tertiary Ethers • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Nitro Group Conver to the Amino Function • The Nucleophilic Opening of Oxacyclopropanes • Ugi Reaction • Vilsmeier-Haack Reaction

Historical Records

Pharmaceutical Intermediates of
[ 115287-37-1 ]

Dofetilide Intermediates

[ 3383-72-0 ]

1-(2-Chloroethoxy)-4-nitrobenzene

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[ 115287-37-1 ]

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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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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

[ CAS No. 115287-37-1 ] {[proInfo.proName]}

Quality Control of [ 115287-37-1 ]

Related Doc. of [ 115287-37-1 ]

Product Details of [ 115287-37-1 ]

Calculated chemistry of [ 115287-37-1 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 115287-37-1 ]

Application In Synthesis of [ 115287-37-1 ]

[ 115287-37-1 ] Synthesis Path-Upstream 1~2

[ 115287-37-1 ] Synthesis Path-Downstream 1~3

Technical Information

Pharmaceutical Intermediates of [ 115287-37-1 ]

Dofetilide Intermediates

Related Functional Groups of [ 115287-37-1 ]

Aryls

Ethers

Amines

Nitroes

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Pharmaceutical Intermediates of
[ 115287-37-1 ]

Related Functional Groups of
[ 115287-37-1 ]