[ CAS No. 829-20-9 ] {[proInfo.proName]}

Name: 829-20-9|1-(2,4-Dimethoxyphenyl)ethanone|97%
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SKU: A344748
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2D 3D

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COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 829-20-9 ]

CAS No. :	829-20-9	MDL No. :	MFCD00008727
Formula :	C₁₀H₁₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VQTDPCRSXHFMOL-UHFFFAOYSA-N
M.W :	180.20	Pubchem ID :	70016
Synonyms :

Calculated chemistry of [ 829-20-9 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.62
TPSA :	35.53 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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	0.962 mg/ml ; 0.00534 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	1.07 mg/ml ; 0.00592 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.186 mg/ml ; 0.00103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Safety of [ 829-20-9 ]

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 [ 829-20-9 ]

* 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 [ 829-20-9 ]
Downstream synthetic route of [ 829-20-9 ]

[ 829-20-9 ] Synthesis Path-Upstream 1~9

1
[ 829-20-9 ]
[ 22395-22-8 ]

Reference： [1] Journal of the Chemical Society, 1918, vol. 113, p. 876

2
[ 829-20-9 ]
[ 17720-60-4 ]

Reference： [1] Journal of Medicinal Chemistry, 2018, vol. 61, # 17, p. 7917 - 7928

3
[ 829-20-9 ]
[ 13330-65-9 ]

Reference： [1] Bulletin de la Societe Chimique de France, 1963, p. 1003 - 1007
[2] Journal of Medicinal Chemistry, 1971, vol. 14, p. 1199 - 1202
[3] Journal of Heterocyclic Chemistry, 1984, vol. 21, # 4, p. 1141 - 1144

4
[ 79-21-0 ]
[ 829-20-9 ]
[ 13330-65-9 ]

Reference： [1] Gazzetta Chimica Italiana, 1949, vol. 79, p. 924,927

5
[ 79-21-0 ]
[ 104-15-4 ]
[ 64-19-7 ]
[ 829-20-9 ]
[ 13330-65-9 ]

Reference： [1] Gazzetta Chimica Italiana, 1949, vol. 79, p. 924,927

6
[ 829-20-9 ]
[ 23504-03-2 ]

Reference： [1] Journal of the Chemical Society, 1951, p. 2019

7
[ 829-20-9 ]
[ 6496-89-5 ]

Reference： [1] Synthetic Communications, 2014, vol. 44, # 4, p. 540 - 546
[2] Journal of the Chemical Society, 1952, p. 4752,4755
[3] Bulletin de la Societe Chimique de France, 1954, p. 1397,1400
[4] Organic Preparations and Procedures International, 1992, vol. 24, # 6, p. 690 - 692
[5] Organic Process Research and Development, 2007, vol. 11, # 3, p. 414 - 421

8
[ 4783-90-8 ]
[ 7051-13-0 ]
[ 6496-89-5 ]
[ 829-20-9 ]

Reference： [1] Tetrahedron, 1997, vol. 53, # 49, p. 16789 - 16794

9
[ 829-20-9 ]
[ 59870-68-7 ]

Reference： [1] Synthetic Communications, 2014, vol. 44, # 4, p. 540 - 546
[2] Synthetic Communications, 2014, vol. 44, # 4, p. 540 - 546
[3] Synthetic Communications, 2014, vol. 44, # 4, p. 540 - 546
[4] Synthetic Communications, 2014, vol. 44, # 4, p. 540 - 546

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Yield	Reaction Conditions	Operation in experiment
99%	With scandium tris(trifluoromethanesulfonate) In acetonitrile for 0.5h; Inert atmosphere; Microwave irradiation; Heating; Green chemistry;
94%	With GALDEN(R) SV 135 In chlorobenzene at 70℃; for 1h;
94%	With Hierarchical-Beta zeolite In neat (no solvent) at 119.84℃; for 4h; Green chemistry;	2.3.1. Acylation reaction General procedure: In a typical acylation reaction, substrate, acetic anhydrideand catalyst (activated at 473 K) were mixed in a 25 mL roundbottom flask. Reactions were conducted at a desired temper-ature for a stipulated time period. The reaction mixture wasanalyzed using gas chromatography (GC) (Yonglin 6100; BP-5; 30 m × 0.25 mm × 0.25 m). Reactant conversion and productselectivity were obtained using GC. Products were confirmedusing GC-MS (Schimadzu GCMS-QP 2010 Ultra; Rtx-5 Sil Ms;30 m × 0.25 mm × 0.25 m). In most of the cases, products werealso confirmed by the authentic samples obtained from Aldrich(based on the retention time of the authentic sample in the GC anal-ysis). In the case of indole acylation, products were also confirmedusing NMR.

93%	In chlorobenzene at 70℃; for 1h;
92%	With aluminum (III) chloride In dichloromethane at 20℃; Cooling with ice;	1.1 (1) Synthesis of 2,4-Dimethoxyacetophenone In a 250mL three-necked flask equipped with a stirrer, add 80ml of dichloromethane and 4.59g (0.045mol) of acetic anhydride in sequence,Under ice-water bath conditions, add 7.98g (0.06mol) anhydrous aluminum chloride while stirring,After the solid aluminum chloride was basically dissolved, 4.14 g (0.03 mol) of m-dimethoxybenzene was added dropwise to react at room temperature, and the end of the reaction was monitored by TLC.After the reaction, the reaction solution was poured into ice water, washed several times with water, combined the organic phases, and then evaporated under reduced pressure to obtain a brownish liquid, which was placed at low temperature to obtain 4.97 g of slightly white crystals, with a yield of 92%. The chemical formula is C10H12O3, M.W.180.20.
65%	With ZrOTf-BTC In dichloromethane at 25℃; for 18h;
63%	With bismuth(lll) trifluoromethanesulfonate at 80℃; for 0.5h; Ionic liquid;	Typical procedure: Bi(OTf)3 (0.0328 g, 0.05 mmol), [BMI][PF6] (0.5 g), anisole (0.108 g, 1 mmol), and acetic anhydride (0.102 g, 1 mmol) were stirred at 80 °C for 30 min. After cooling, the reaction mixture was extracted by diethyl ether (2 × 40 mL). The ether layer was decanted, washed with water, aqueous NaHCO3, and brine, and dried over MgSO4. The solvent was then removed on a rotary evaporator. The residue was purified by flash chromatography (n-hexane/ethyl acetate = 9:1) to give 4-methoxyacetophenone (0.120 g, 80% yield).
63%	With indium(III) tosylate In nitromethane for 3h; Reflux;
60%	With In(OSO₂CF₃)3 at 85 - 100℃; for 0.1h; Irradiation; Microwave;
	With iodine
	With carbon disulfide; aluminium trichloride unter Kuehlung;
59 % Spectr.	With lithium perchlorate In dichloromethane for 2h; Ambient temperature; electrolysis;
89 % Chromat.	With scandium tris(trifluoromethanesulfonate) In nitromethane at 50℃; for 1h;
	With Amberlyst 15 In 1,2-dichloro-ethane at 80℃; for 10h; Inert atmosphere;
	With ZSM-5 (SDA₁-TPABr) In neat (no solvent) at 119.84℃; for 4h;
	With aluminum (III) chloride In chloroform at 35℃; Cooling with ice;	1.2 (2) Synthesis of 2,4-methoxyacetophenone (0.05 mol) of m-xylylene and 60 mL of chloroform were placed in a 100 mL three-necked flask equipped with a condenser, a stirrer and a thermometer, and 13.50 g (0.101 mol) of anhydrous aluminum chloride was added with stirring in an ice- , 10 mL of a chloroform solution of 6.90 g (0.05 mol) of m-xylylene dissolved therein was slowly added dropwise,Heated to 35 ° C stirring reaction 5 ~ 6h (using thin layer chromatography monitoring the end of the reaction)After the reaction, the mixture is poured into the ice water mixture to decompose aluminum trichloride for 2 hours. The organic phase is separated, washed three times with water, dried over anhydrous sodium sulfate and distilled off the solvent under reduced pressure to obtain 2,4-dimethoxyacetophenone.
	With Zr₆(μ₃-O)₄(μ₃-OH)₄(trimesic acid )₂[triflate]₆ at 25℃; for 2h;
89 %Chromat.	With 1-allyl-3-methylimidazolium tetrafluoromethanesulfonate; zinc(II) chloride at 130℃; for 0.333333h; Microwave irradiation;	General procedure for Friedel-Crafts acylation reaction General procedure: A mixture of anisole (1 mmol, 0.108 g), anhydride acetic (2 mmol, 0.204 g), zinc chloride(10 mol%, 0.0136 g), and [AMIm](OTf) (0.1 g) was added to a 10mL pressurized glass vessel with a Teflon-coated septum. The reaction mixture was heated at 120 C for10 min under microwave irradiation. After being cooled, the resulting mixture was extracted with diethyl ether (10 x 5 mL). The ethereal layer was dried with anhydrous sodium sulfate, filtered and concentrated under vacuum at 30 C. The structure and purity of products were characterized by 1H NMR and 13C NMR spectroscopy.

Yield	Reaction Conditions	Operation in experiment
76%	With sodium hydroxide In ethanol at 20℃;	4.2. General procedures for synthesis of chalcones General procedure: For synthesis of chalcones we have used 2 different methods. Chalcones 1-30 were synthesized by method A and chalcones 31-44 were synthesized by method B. For Method B we used LiOHinstead of usual base NaOH for Claisen-Schmidt synthesis and the reaction was carried out in an ultrasonic bath. The general reaction scheme is depicted in Scheme 1.Method A: 20% NaOH (5 ml) was added dropwise to a previously cooled mixture of 5 mmol of selected acetophenone and 5 mmol of selected benzaldehyde in 25 ml ethanol under vigorous stirring. The mixture was stirred at room temperature for 24-72 h. After completion of the reaction as indicated by TLC, the mixture was poured onto crushed ice and acidified with dilute HCl. Precipitated product was filtered by suction and washed to neutral. The solid was recrystallised from dilute ethanol to get crystalline chalcone.Method B: To a mixture of 5 mmol of selected acetophenone and 5 mmol of selected benzaldehyde in 50 ml round bottom flask, 20 ml methanol and 35 mmol of LiOH was added. The reaction mixture was kept in an ultrasonic bath for 1-5 h, until reaction completion was indicated by TLC. The reaction was worked up as described for method A.
74%	With barium hydroxide octahydrate In methanol at 60℃; for 24h; Inert atmosphere;
68%	With sodium hydroxide In methanol; water at 20℃;	2.2. General Procedure for the Preparation of Chalcones General procedure: Sodium hydroxide solution (50 % w/v, 5.3 ml, 66.7mmol) was added to a stirred solution of the acetophenone(6.67 mmol) and aldehyde (6.67 mmol) in methanol (30 ml). The resulting mixture was stirred at room temperature and sequentially monitored by TLC until the reaction was complete. The reaction was quenched with water (30 ml) and extracted with ethyl acetate (3x30 ml). The combined organic extracts were washed with brine (50 ml), dried with anhydrous magnesium sulfate and the solvent removed invacuo. The crude product was recrystalised from ethanol

Yield	Reaction Conditions	Operation in experiment
53%	With sodium hydride In benzene for 2h;
	With diethyl ether; sodium amide

[ CAS No. 829-20-9 ] {[proInfo.proName]}

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