[ CAS No. 2426-87-1 ] {[proInfo.proName]}

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2D 3D

Structure of 2426-87-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2426-87-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2426-87-1 ]

SDS Specification

Alternatived Products of [ 2426-87-1 ]

Product Details of [ 2426-87-1 ]

CAS No. :	2426-87-1	MDL No. :	MFCD00003365
Formula :	C₁₅H₁₄O₃	Boiling Point :	-
Linear Structure Formula :	C₆H₅CH₂OCH₃OC₆H₃CHO	InChI Key :	JSHLOPGSDZTEGQ-UHFFFAOYSA-N
M.W :	242.27	Pubchem ID :	75506
Synonyms :

Calculated chemistry of [ 2426-87-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.3
TPSA :	35.53 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	2.24
Log Po/w (SILICOS-IT) :	3.59
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.148 mg/ml ; 0.000613 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.188 mg/ml ; 0.000777 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.14
Solubility :	0.00175 mg/ml ; 0.00000721 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Safety of [ 2426-87-1 ]

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

Application In Synthesis of [ 2426-87-1 ]

* 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 [ 2426-87-1 ]
Downstream synthetic route of [ 2426-87-1 ]

[ 2426-87-1 ] Synthesis Path-Upstream 1~2

1
[ 2426-87-1 ]
[ 2426-59-7 ]

Reference： [1] Patent: US2016/9706, 2016, A1,

2
[ 2426-87-1 ]
[ 73635-75-3 ]

Reference： [1] Journal of Materials Chemistry A, 2018, vol. 6, # 15, p. 6667 - 6674

[ 2426-87-1 ] Synthesis Path-Downstream 1~5

1
[ 2426-87-1 ]
[ 57497-39-9 ]
C₆H₅CH₂OCH₃OC₆H₃CHNOC(CH₃)3 [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 3572 - 3578
[2]Bioorganic and Medicinal Chemistry,2009,vol. 17,p. 3995 - 3998

2
[ 2426-87-1 ]
[ 491-71-4 ]

Reference： [1]Journal of the Chemical Society,1930,p. 817,818

3
[ 2426-87-1 ]
[ 56441-97-5 ]

Reference： [1]European Journal of Medicinal Chemistry,2017,vol. 125,p. 245 - 254
[2]Patent: CN105884699,2016,A

4
[ 2426-87-1 ]
[ 3535-88-4 ]
N-(4-(benzyloxy)-3-methoxybenzyl)-N-(5-(tert-butyl)-2-methoxyphenyl)-2-chloroacetamide [ No CAS ]

Reference： [1]Patent: US2020/278355,2020,A1

5
[ 2426-87-1 ]
[ 3535-88-4 ]
C₂₆H₃₁NO₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
67%	With sodium tris(acetoxy)borohydride; acetic acid; In dichloromethane; at 26℃; for 16h;	AcOH (15.0 μL, 0.27 mmol, 1.2 eq) and NaBH(OAc)3 (52.8 mg, 0.25 mmol, 1.1 eq) were added to a solution of 5-(tert-butyl)-2-methoxyaniline (44.3 mg, 0.25 mmol, 1.1 eq) and 4-(benzyloxy)-3-methoxybenzaldehyde (53.6 mg, 0.22 mmol, 1.0 eq) in dicholoroethane (1.5 mL) and the mixture was stirred at 25 C. for 16 h. Upon completion, the reaction was concentrated under a stream of nitrogen and the resulting residue was re-dissolved in saturated aqueous NaHCO3 solution (2 mL) and extracted with ethyl acetate (3*2 mL). The combined organic layers were washed with brine (3 mL), dried over anhydrous Mg2SO4, filtered and concentrated under a stream of nitrogen. The resulting residue was re-dissolved in DCM and purified by silica gel chromatography (15-25% EtOAc/hexanes) to afford SI-47 (59.7 mg, 67%).

Reference： [1]Patent: US2020/278355,2020,A1 .Location in patent: Paragraph 0387; 0491-0492

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Isomers

Technical Information

? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Julia-Kocienski Olefination ? Knoevenagel Condensation ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nomenclature of Ethers ? Nozaki-Hiyama-Kishi Reaction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Ethers ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Ethers ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

Related Functional Groups of
[ 2426-87-1 ]

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4-Benzyloxy-3-ethoxybenzaldehyde

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4-(Benzyloxy)benzaldehyde

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3-(Ethoxy-d5)-4-hydroxybenzaldehyde

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4-(Benzyloxy)-3,5-dimethoxybenzaldehyde

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[ 153200-64-7 ]

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Ethers

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4-Benzyloxy-3-ethoxybenzaldehyde

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4-(Benzyloxy)benzaldehyde

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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.
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P230	Keep wetted
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P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
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P281	Use personal protective equipment as required.
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P285	In case of inadequate ventilation wear respiratory protection.
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P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
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P306	IF ON CLOTHING:
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P311	Call a POISON CENTER or doctor/physician.
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P321
P322
P330	Rinse mouth.
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
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P351	Rinse cautiously with water for several minutes.
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P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
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.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P501	Dispose of contents/container to ...
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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
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H240	Heating may cause an explosion
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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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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

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[ CAS No. 2426-87-1 ] {[proInfo.proName]}

Quality Control of [ 2426-87-1 ]

Related Doc. of [ 2426-87-1 ]

Product Details of [ 2426-87-1 ]

Calculated chemistry of [ 2426-87-1 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 2426-87-1 ]

Application In Synthesis of [ 2426-87-1 ]

[ 2426-87-1 ] Synthesis Path-Upstream 1~2

[ 2426-87-1 ] Synthesis Path-Downstream 1~5

Technical Information

Related Functional Groups of [ 2426-87-1 ]

Aryls

Aldehydes

Ethers

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 2426-87-1 ]