[ CAS No. 54344-92-2 ] {[proInfo.proName]}

Name: 54344-92-2|4-Methoxy-2,3,6-trimethylbenzaldehyde|95%
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3d Animation Molecule Structure of 54344-92-2

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Quality Control of [ 54344-92-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 54344-92-2 ]

SDS Specification

Alternatived Products of [ 54344-92-2 ]

Product Details of [ 54344-92-2 ]

CAS No. :	54344-92-2	MDL No. :	MFCD00456729
Formula :	C₁₁H₁₄O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BTOFIDLWQJCUJG-UHFFFAOYSA-N
M.W :	178.23	Pubchem ID :	824142
Synonyms :

Calculated chemistry of [ 54344-92-2 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.22
TPSA :	26.3 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	3.42
Consensus Log Po/w :	2.52

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.357 mg/ml ; 0.002 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.403 mg/ml ; 0.00226 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.0415 mg/ml ; 0.000233 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

Safety of [ 54344-92-2 ]

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

Application In Synthesis of [ 54344-92-2 ]

* 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 [ 54344-92-2 ]
Downstream synthetic route of [ 54344-92-2 ]

[ 54344-92-2 ] Synthesis Path-Upstream 1~9

1
[ 20469-61-8 ]
[ 68-12-2 ]
[ 54344-92-2 ]

Reference： [1] Russian Journal of Organic Chemistry, 1993, vol. 29, # 4, p. 572 - 575[2] Zhurnal Organicheskoi Khimii, 1993, vol. 29, # 4, p. 682 - 686
[3] Helvetica Chimica Acta, 2002, vol. 85, # 9, p. 2926 - 2929
[4] Chemistry - A European Journal, 2014, vol. 20, # 29, p. 8904 - 8908
[5] Liebigs Annalen der Chemie, 1984, vol. 1984, # 10, p. 1740 - 1745
[6] Pharmaceutical Chemistry Journal, 1994, vol. 28, # 5, p. 343 - 348[7] Khimiko-Farmatsevticheskii Zhurnal, 1994, vol. 28, # 5, p. 43 - 47
[8] Phosphorus, Sulfur and Silicon and the Related Elements, 2010, vol. 185, # 3, p. 501 - 508
[9] Bioorganic Chemistry, 2018, vol. 80, p. 253 - 260

2
[ 20469-61-8 ]
[ 697-82-5 ]
[ 74-88-4 ]
[ 54344-92-2 ]

Reference： [1] Patent: US4021574, 1977, A,

3
[ 697-82-5 ]
[ 54344-92-2 ]

Reference： [1] Helvetica Chimica Acta, 2002, vol. 85, # 9, p. 2926 - 2929
[2] Pharmaceutical Research, 1995, vol. 12, # 7, p. 983 - 992
[3] Russian Journal of Organic Chemistry, 1993, vol. 29, # 4, p. 572 - 575[4] Zhurnal Organicheskoi Khimii, 1993, vol. 29, # 4, p. 682 - 686
[5] Chemistry - A European Journal, 2014, vol. 20, # 29, p. 8904 - 8908
[6] Bioorganic Chemistry, 2018, vol. 80, p. 253 - 260

4
[ 4885-02-3 ]
[ 20469-61-8 ]
[ 54344-92-2 ]

Reference： [1] Pharmaceutical Research, 1995, vol. 12, # 7, p. 983 - 992

5
[ 5469-19-2 ]
[ 54344-92-2 ]

Reference： [1] Russian Journal of Organic Chemistry, 1993, vol. 29, # 4, p. 572 - 575[2] Zhurnal Organicheskoi Khimii, 1993, vol. 29, # 4, p. 682 - 686

6
[ 154152-57-5 ]
[ 54344-92-2 ]

Reference： [1] Russian Journal of Organic Chemistry, 1993, vol. 29, # 4, p. 572 - 575[2] Zhurnal Organicheskoi Khimii, 1993, vol. 29, # 4, p. 682 - 686

7
[ 767-77-1 ]
[ 54344-92-2 ]

Reference： [1] Russian Journal of Organic Chemistry, 1993, vol. 29, # 4, p. 572 - 575[2] Zhurnal Organicheskoi Khimii, 1993, vol. 29, # 4, p. 682 - 686

8
[ 54344-92-2 ]
[ 69877-38-9 ]

Reference： [1] Pharmaceutical Research, 1995, vol. 12, # 7, p. 983 - 992
[2] Russian Journal of Organic Chemistry, 1993, vol. 29, # 4, p. 572 - 575[3] Zhurnal Organicheskoi Khimii, 1993, vol. 29, # 4, p. 682 - 686
[4] Chemistry - A European Journal, 2014, vol. 20, # 29, p. 8904 - 8908

9
[ 54344-92-2 ]
[ 67-64-1 ]
[ 54757-47-0 ]

Yield	Reaction Conditions	Operation in experiment
84%	With sodium hydroxide In water at 45 - 50℃;	Acetone (6000 ml) was added to 4-methoxy-2,3,6 trimethyl benzaldehyde (500.3 g) and the mixture was stirred at 20-30°C. Aqueous solution of sodium hydroxide (134.8 gin 500 ml water)was gradually added to it and the resulting mixture was heated to 45-50°C with continued stirring. After completion of the reaction, as monitored by HPLC, the reaction mass was cooled and acetic acid was added till pH 4.5 to 5.5. Distillation of acetone, followed by addition of cyclohexane to the residue, followed by washing with water, separation and concentration of the organic layer gave 4-(4-methoxy-2,3,6 trimethylphenyl)-but-3-en-2-one of formula (II).Yield: 80-84percent

Reference： [1] Pharmaceutical Research, 1995, vol. 12, # 7, p. 983 - 992
[2] Patent: WO2016/42573, 2016, A1, . Location in patent: Page/Page column 8
[3] Phosphorus, Sulfur and Silicon and the Related Elements, 2010, vol. 185, # 3, p. 501 - 508

[ 54344-92-2 ] Synthesis Path-Downstream 1~7

1
[ 20469-61-8 ]
[ 68-12-2 ]
[ 54344-92-2 ]

Reference： [1]Russian Journal of Organic Chemistry,1993,vol. 29,p. 572 - 575
Zhurnal Organicheskoi Khimii,1993,vol. 29,p. 682 - 686
[2]Helvetica Chimica Acta,2002,vol. 85,p. 2926 - 2929
[3]Chemistry - A European Journal,2014,vol. 20,p. 8904 - 8908
[4]Liebigs Annalen der Chemie,1984,vol. 1984,p. 1740 - 1745
[5]Pharmaceutical Chemistry Journal,1994,vol. 28,p. 343 - 348
Khimiko-Farmatsevticheskii Zhurnal,1994,vol. 28,p. 43 - 47
[6]Phosphorus, Sulfur and Silicon and the Related Elements,2010,vol. 185,p. 501 - 508
[7]Bioorganic Chemistry,2018,vol. 80,p. 253 - 260

2
[ 4885-02-3 ]
[ 20469-61-8 ]
[ 54344-92-2 ]

Reference： [1]Pharmaceutical Research,1995,vol. 12,p. 983 - 992

3
[ 5469-19-2 ]
[ 54344-92-2 ]

Reference： [1]Russian Journal of Organic Chemistry,1993,vol. 29,p. 572 - 575
Zhurnal Organicheskoi Khimii,1993,vol. 29,p. 682 - 686

4
[ 767-77-1 ]
[ 54344-92-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: 1.) 25percent aq, H₂SO₄, aq. NaNO₂, 2.) 20percent aq. H₂SO₄ / 1.) 0 deg C, 1 h, 2.) reflux, 2 h 2: 98 percent / NaH / dimethylsulfoxide / 10 h 3: 72 percent / phosphorus oxychloride / 24 h / 70 °C

Reference： [1]Makin, S. M.; Mikerin, I. E.; Dobretsova, E. K.; Shavrygina, O. A. [Russian Journal of Organic Chemistry, 1993, vol. 29, # 4, p. 572 - 575][Zhurnal Organicheskoi Khimii, 1993, vol. 29, # 4, p. 682 - 686]

5
3-N sodium hydroxide [ No CAS ]
[ 20469-61-8 ]
[ 697-82-5 ]
[ 74-88-4 ]
[ 54344-92-2 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide; sodium acetate; trichlorophosphate; In N-methyl-acetamide; ethanol; water; benzene;	EXAMPLE 1 The following procedure is illustrative of the synthesis of compounds represented by formula I. A total of 500 g of 2,3,5-trimethylphenol were introduced into 1840 ml of ethanol and 184 ml of water and treated with 240 g of potassium hydroxide with gentle stirring. 626 Grams of methyl iodide were added to the resulting clear solution at 0-5 over a period of 30-45 minutes. The mixture was stirred for 2 hours at room temperature, subsequently stirred under reflex conditions at 60 for 12 hours, then treated with 5 liters of water and thoroughly extracted with a total of 6 liters of ether. The extract was washed first with 3 liters of 3-N sodium hydroxide, then twice with 1 liter portions of water, dried over sodium sulfate and evaporated under reduced pressure. The residual <strong>[20469-61-8]<strong>[20469-61-8]2,3,5-trimethylanisol</strong>e</strong> boiled at 88-90 /10 Torr after rectification. 184 Grams of phosphorus oxychloride were added dropwise over 20-30 minutes to 87.1 g of dimethylformamide while at 10-20 with stirring. As the addition neared completion the temperature rose to 25. 150 Grams of <strong>[20469-61-8]<strong>[20469-61-8]2,3,5-trimethylanisol</strong>e</strong> were added over 20 minutes while cooling at 10-20. The mixture was slowly heated up to a maximum of 115, stirred at 100 for 6 hours in order to complete the reaction, cooled, poured into 2 kg of ice/water (1:1) and, after the addition of 1500 ml of benzene, treated with 500 g of sodium acetate. The water phase which formed was separated after stirring for 1 hour and again extracted with 1000 ml of benzene. The combined benzene extracts were washed successively with 480 ml of 1.5-N hydrochloric acid and 500 ml of water, dried over sodium sulfate and filtered over 20 g of decolorizing carbon. The filtrate was evaporated under reduced pressure. The residual 2,3,6-trimethyl-p-anisaldehyde melted at 65-66 after recrystallization from hexane.

Reference： [1]Patent: US4021574,1977,A

6
[ 54344-92-2 ]
[ 54757-46-9 ]

Reference： [1]Patent: WO2016/42573,2016,A1

7
[ 54344-92-2 ]
[ 20469-61-8 ]

Yield	Reaction Conditions	Operation in experiment
49%Chromat.	With (R)-(+)-2,2'-bis[bis(3,5-dimethylphenyl)phosphino]-1,1'-binaphthyl; bis(cyclooctadiene)iridium(I) tetrakis(3,5-bis(trifluoromethyl)phenyl)borate; In tetrahydrofuran; at 135℃; for 24h;Sealed tube; Inert atmosphere;	General procedure: An oven-dried sealed tube was charged with [Ir(cod)2](BArF4)(0.0125 mmol, 5 mol%), (R)-Xyl-BINAP (0.0138 mmol, 5.5 mol%),and anhyd THF (1.0 mL) under N2, and the mixture was stirredat r.t. for 30 min. 2-(Phenoxymethyl)benzaldehyde (1b; 0.25mmol) was added and the resultant mixture was heated at 135 Cfor 24 h with stirring. The mixture was then purified by columnchromatography (silica gel, hexane) to give a colorless liquid;yield: 16.1 mg (35%).

Reference： [1]Synlett,2019,vol. 30,p. 972 - 976

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[ CAS No. 54344-92-2 ] {[proInfo.proName]}

Quality Control of [ 54344-92-2 ]

Related Doc. of [ 54344-92-2 ]

Product Details of [ 54344-92-2 ]

Calculated chemistry of [ 54344-92-2 ]

Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 54344-92-2 ]

Application In Synthesis of [ 54344-92-2 ]

[ 54344-92-2 ] Synthesis Path-Upstream 1~9

[ 54344-92-2 ] Synthesis Path-Downstream 1~7

Related Functional Groups of [ 54344-92-2 ]

Aryls

Aldehydes

Ethers

Precautionary Statements-General

Prevention

Response

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Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
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