[ CAS No. 104566-41-8 ] {[proInfo.proName]}

Name: 104566-41-8|(3-(Benzyloxy)phenyl)methanamine hydrochloride|95%
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SKU: A167646
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Quality Control of [ 104566-41-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 104566-41-8 ]

SDS Specification

Alternatived Products of [ 104566-41-8 ]

Product Details of [ 104566-41-8 ]

CAS No. :	104566-41-8	MDL No. :	MFCD15732122
Formula :	C₁₄H₁₆ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OOQQYQQLMPJNJB-UHFFFAOYSA-N
M.W :	249.74	Pubchem ID :	19744718
Synonyms :

Calculated chemistry of [ 104566-41-8 ]

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.06
TPSA :	35.25 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0378 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (Ali) :	-3.87
Solubility :	0.0336 mg/ml ; 0.000134 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.11
Solubility :	0.00193 mg/ml ; 0.00000773 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Safety of [ 104566-41-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 104566-41-8 ]

* 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 [ 104566-41-8 ]
Downstream synthetic route of [ 104566-41-8 ]

[ 104566-41-8 ] Synthesis Path-Upstream 1~4

1
[ 104566-43-0 ]
[ 104566-41-8 ]

Yield	Reaction Conditions	Operation in experiment
79%	With hydrogenchloride In dichloromethane at 20℃; for 1 h;	To the compound (1.6 g, 7.6 mmol) obtained in step 204 2 was added 3 mol/L 206 hydrogen chloride(dichloromethane solution, 5 mL), and the mixture was stirred at room temperature for 1 hr, and concentratedunder reduced pressure to give the 207 title compound ( 1.5 g , 6.0 mmol, 79percent). MS(ESI) m/z 214 (M+H)+ 1H NMR (400 MHz, CD3OD): δ7.47-7.30 (m, 6H), 7.09 (s, 1H), 7.01-6.99 (m, 2H), 5.12 (s, 2H), 3.95 (s,2H) .

Reference： [1] Patent: US2016/332999, 2016, A1, . Location in patent: Paragraph 0407; 0408; 0409

2
[ 61147-43-1 ]
[ 104566-41-8 ]

Reference： [1] Patent: US2006/160800, 2006, A1, . Location in patent: Page/Page column 71

3
[ 60-29-7 ]
[ 1700-37-4 ]
[ 104566-41-8 ]

Yield	Reaction Conditions	Operation in experiment
40%	With sodium borohydrid In ethanol; ammonia; water	REFERENTIAL EXAMPLE 1 Production of 3-benzyloxybenzylamine hydrochloride Three hundred milligrams of 3-benzyloxybenzaldehyde was dissolved in 15percent ammonia/ethanol, and the solution was stirred for 3 hours. Then, 100 mg of sodium borohydride was added, and the mixture was stirred for 1 hour. The reaction mixture was distilled under reduced pressure, and 20 ml of water and 20 ml of ethyl ether were added. The organic layer was separated, washed with a saturated aqueous sodium chloride solution and dried over anhydrous sodium sulfate. The desiccant was removed by filtration, and the solvent was evaporated. The residue was recrystallized from a mixture of tetrahydrofuran and ethyl ether containing hydrogen chloride to give 140 mg (yield 40percent) of the captioned compound as colorless scales having a melting point of 155° to 159° C.

Reference： [1] Patent: US5234946, 1993, A,

4
[ 1700-37-4 ]
[ 593-56-6 ]
[ 104566-41-8 ]

Reference： [1] Patent: US5098900, 1992, A,

[ 104566-41-8 ] Synthesis Path-Downstream 1~8

1
[ 104566-41-8 ]
[ 39889-69-5 ]
N-(3-benzyloxy-benzyl)-4-biphenylacetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In dichloromethane; for 5h;Heating / reflux;Product distribution / selectivity;	Another procedure involves use amide formation using the acid chloride as shown in the following reaction. To 4-biphenylacetic acid (2.5 g) in a flask, thionylchloride (20 ml) was added and heated to reflux for 1 h, cooled, and the excess thionylchloride removed under vacuum to dryness, then the produced crude acid chloride 2.8 g, dissolved in dry DCM (dichloromethane) (30 ml), and added drop wise at 0 C. to equimolar amount of the 3-benzyloxybenzylamine solution in DCM (10 ml) with (1.5 mol) of triethylamine (TEA) and stirred for 5 hrs, then poured onto acidified cold water, the organic layer washed with water, brine and the solvent removed under reduced pressure to give the target amide in 80% yield. 1H NMR (DMSO, 500 MHz): delta 8.58 (t, J=12 Hz 1H), 7.60-7.57 (m, 4H), 7.44-7.29(m, 10H), delta 7.21(t, J=16.5 Hz, 2H), 6.85(d, J=6.5 Hz, 2H), 6.81(d, J=8.0 Hz, 1H), 5.00(s, 2H), 4.24(d, J=6 Hz, 2H), 3.51(s, 2H).

Reference： [1]Patent: US2006/160800,2006,A1 .Location in patent: Page/Page column 71-72

2
[ 61147-43-1 ]
[ 104566-41-8 ]

Yield	Reaction Conditions	Operation in experiment
		3-benzyloxybenzylaminehydrochloride; To a suspension of lithium aluminum hydride, LAH (4.314 g, 113.684 mmol) in dry ether (200 ml) a solution of the 3-benzyloxybenzonitrile in ether (7.92 g, 37.894 mmol) was added drop-wise during 10 min at room temperature, and allowed to stir for 4 hrs (TLC, ethyl acetate:hexane 1:3, Rf=0.5), the reaction was quenched with 10 ml ethyl acetate and 10 ml water and filtered. The organic layer was washed with water, dried over Na2SO4 and treated with 10 ml conc. HCl to form instant white precipitate (6 g) 68% yield. 1H NMR (DMSO, 400 MHz): delta 8.33(s, 3H), 7.45-7.37(m, 4H), 7.34-7.30(m, 2H), 7.19(s, 1H), 7.02(t, J=10 Hz, 2H), 5.10(s, 2H), 3.97(s, 2H).

Reference： [1]Patent: US2006/160800,2006,A1 .Location in patent: Page/Page column 71

3
[ 104566-41-8 ]
N-(3-benzyloxy-benzyl)-4-biphenylacetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
62%		N(3-benzyloxy-benzyl)-4-biphenylacetamide; To a solution of 4-biphenyl acetic acid (2.29 g, 10.45 mmol) in dimethylformamide, DMF, (30 ml) was added diisopropylethylamine, DIEA, (5.47 ml, 31.35 mmol) and stirred at room temperature for 15 min, then benzotriazolyloxy-tris[pyrrolidino]-phosphonium hexafluorophosphate, PyBOP, (5.43 g, 10.45 mmol) was added and the stirring was continued for further 30 min, then <strong>[104566-41-8]3-benzyloxybenzylaminehydrochloride</strong> (2.6 g, 10.45 mmol) was added and the stirring continued for 24 hrs. The reaction mixture was then poured on to ice cooled water acidified with (10 ml) 1 N HCl and extracted with ethyl acetate (100 ml) and the organic layer washed with saturated solution of NaHCO3, water and brine, dried over Na2SO4 and the solvent removed under vacuum to give a yellowish-white powder of the desired compound (2.65 g) 62% yield.

Reference： [1]Patent: US2006/160800,2006,A1 .Location in patent: Page/Page column 71

4
[ 60-29-7 ]
[ 1700-37-4 ]
[ 104566-41-8 ]

Yield	Reaction Conditions	Operation in experiment
40%	With sodium borohydrid; In ethanol; ammonia; water;	REFERENTIAL EXAMPLE 1 Production of 3-benzyloxybenzylamine hydrochloride Three hundred milligrams of 3-benzyloxybenzaldehyde was dissolved in 15% ammonia/ethanol, and the solution was stirred for 3 hours. Then, 100 mg of sodium borohydride was added, and the mixture was stirred for 1 hour. The reaction mixture was distilled under reduced pressure, and 20 ml of water and 20 ml of ethyl ether were added. The organic layer was separated, washed with a saturated aqueous sodium chloride solution and dried over anhydrous sodium sulfate. The desiccant was removed by filtration, and the solvent was evaporated. The residue was recrystallized from a mixture of tetrahydrofuran and ethyl ether containing hydrogen chloride to give 140 mg (yield 40%) of the captioned compound as colorless scales having a melting point of 155 to 159 C.

Reference： [1]Patent: US5234946,1993,A

5
[ 123-91-1 ]
[ 104566-41-8 ]
[ 51659-96-2 ]
[ 104565-45-9 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In water;	EXAMPLE 1A 4-Chloro-5-(3-benzyloxybenzylamino)-2-i-propyl-3-(2H)pyridazinone (Compound No. 95) STR61 A mixture comprising 8.24 g of <strong>[104566-41-8]3-benzyloxybenzylamine hydrochloride</strong> prepared in Reference Example 2A, 3.11 g of 2-i-propyl-4,5-dichloro-3(2H)pyridazinone, 7.26 g of potassium carbonate, 30 ml of 1,4-dioxane and 90 ml of water was refluxed under stirring for 4.5 hours. The majority of 1,4-dioxane was distilled off under reduced pressure, and the residue was extracted with ethyl acetate. The extract was washed with diluted hydrochloric acid, and then treated with cerite to remove the precipitate. The organic layer was separated, and washed with water and a saturated sodium chloride aqueous solution, and then dried over sodium sulfate. Then, the solvent was distilled off. The pale yellow oily substance thereby obtained was crystallized from ether-n-hexane to obtain 2.51 g of the above identified compound having a melting point of from 106 to 108 C. as colorless crystals. NMR(CDCl3)6: 7.48 (1H, s), 7.30 (5H, s), 7.3-6.7 (4H, m), 5.02 (2H, s), 4.49, 4.40 (total 2H, each s), 5.2-4.8 (1H, broad s), 1.30 (6H, d). MS (m/e): 383(M+), 348, 91 (100%).

Reference： [1]Patent: US5098900,1992,A

6
[ 1700-37-4 ]
[ 593-56-6 ]
o-methylaldoxime [ No CAS ]
[ 104566-41-8 ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine; In ethanol; water;	REFERENCE EXAMPLE 2A 3-Benzyloxybenzylamine hydrochloride A mixture comprising 12.72 g of 3-benzyloxybenzaldehyde, 5.76 g of O-methylhydroxylamine hydrochloride, 9.49 g of pyridine and 130 ml of ethanol was refluxed under stirring for 1.5 hours. The solvent was distilled off under reduced pressure, and water was added to the residue. The mixture was extracted with benzene. The extract was washed with water (twice) and a saturated sodium chloride aqueous solution, and dried over sodium sulfate, and then the solvent was distilled off to obtain O-methylaldoxime as pale yellow crystals. NMR(CDCl3)6: 7.97 (1H, s), 7.33 (5H, s), 7.5-6.8 (4H, m), 5.03 (2H, s), 3.92 (3H, s).

Reference： [1]Patent: US5098900,1992,A

7
[ 104566-43-0 ]
[ 104566-41-8 ]

Yield	Reaction Conditions	Operation in experiment
79%	With hydrogenchloride; In dichloromethane; at 20.0℃; for 1h;	To the compound (1.6 g, 7.6 mmol) obtained in step 204 2 was added 3 mol/L 206 hydrogen chloride(dichloromethane solution, 5 mL), and the mixture was stirred at room temperature for 1 hr, and concentratedunder reduced pressure to give the 207 title compound ( 1.5 g , 6.0 mmol, 79%). MS(ESI) m/z 214 (M+H)+ 1H NMR (400 MHz, CD3OD): delta7.47-7.30 (m, 6H), 7.09 (s, 1H), 7.01-6.99 (m, 2H), 5.12 (s, 2H), 3.95 (s,2H) .

Reference： [1]Patent: US2016/332999,2016,A1 .Location in patent: Paragraph 0407; 0408; 0409

8
[ 104566-41-8 ]
(2S)-1-(benzofuran-2-ylsulfonyl)pyrrolidine-2-carboxylic acid [ No CAS ]
(2S)-1-(benzofuran-2-ylsulfonyl)-N-[(3-benzyloxyphenyl)methyl]pyrrolidine-2-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
69%	With 1-hydroxy-7-aza-benzotriazole; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In dichloromethane; at 20.0℃;	To 36 B-1 (2.00 g, 6.76 mmol), 207 D-1 (1.69 g, 6.76 mmol), 169 WSC hydrochloride (1.43 g, 7.44mmol) and 637 1-hydroxy-7-azabenzotriazole (0.92 g, 6.76 mmol) were added 12 dichloromethane (35mL) and 14 triethylamine (1.23 mL, 9.80 mmol) and the mixture was stirred at room temperatureovernight. 52 Water was added to the reaction mixture, and the mixture was extracted withdichloromethane. The organic layer was dried over sodium sulfate, the desiccant was filtered off, and thesolvent was evaporated. The obtained residue was purified by high performance liquid chromatography(water-acetonitrile, each containing 0.1% 80 trifluoroacetic acid) to give the 638 title compound (2.25 g , 4.597 mmol, 69%). MS (ESI) m/z 491 (M+H)+ 1H NMR (400 MHz, DMSO-d6) delta 8.65 (t, J=6.1 Hz, 1H), 7.83 (ddd, J=7.9, 1.4, 0.8 Hz, 1H), 7.75 (dd,J=8.4, 0.9 Hz, 1H), 7.71 (d, J=0.9 Hz, 1H), 7.55 (ddd, J=8.5, 7.2, 1.3 Hz, 1H), 7.47-7.28 (m, 6H), 7.23 (dd,J=8.2, 7.5 Hz, 1H), 6.99-6.94 (m, 1H), 6.91-6.83 (m, 2H), 5.09 (s, 2H), 4.38-4.20 (m, 3H), 3.64-3.55 (m, 1H),3.44-3.35 (m, 1H), 1.97-1.80 (m, 3H), 1.70-1.57 (m, 1H) .

Reference： [1]Patent: US2016/332999,2016,A1 .Location in patent: Paragraph 0794; 0795; 0796

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Ghs Precautionary Statements

Precautionary Statements-General
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P103	Read label before use
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.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
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Code	Phrase
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P320
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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.
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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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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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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
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
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
H271	May cause fire or explosion; strong oxidizer
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
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

[ CAS No. 104566-41-8 ] {[proInfo.proName]}

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[ 104566-41-8 ] Synthesis Path-Upstream 1~4

[ 104566-41-8 ] Synthesis Path-Downstream 1~8

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Aryls

Ethers

Amines

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[ 104566-41-8 ]