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

Name: 115287-37-1|N-Methyl-2-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]ethanamine|97%
Brand: Ambeed
SKU: A124477
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Cat. No.: {[proInfo.prAm]}

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3d Animation Molecule Structure of 115287-37-1

Structure of 115287-37-1 * Storage: {[proInfo.prStorage]}

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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 ]

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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P391	Collect spillage. Hazardous to the aquatic environment
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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.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
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P411 + P235	Keep cool.
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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
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H220	Extremely flammable gas
H221	Flammable gas
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
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H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
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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
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H290	May be corrosive to metals
Health hazards
Code	Phrase
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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
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
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H351	Suspected of causing cancer
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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

[ 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 ]

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

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 ]