[ CAS No. 13031-43-1 ]

Name: 13031-43-1|4-Acetoxyacetophenone|98%
Brand: Ambeed
SKU: A126600
Price: 6.0 USD
Availability: InStock
Rating: 93 (40 reviews)

{[proInfo.proName]} ,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

DV 2D 3D

3d Animation Molecule Structure of 13031-43-1

Structure of 13031-43-1 * Storage: {[proInfo.prStorage]}

Cart0 Add to My Favorites Bulk Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

For Research Only 100K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 13031-43-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 13031-43-1 ]

SDS Specification

Alternatived Products of [ 13031-43-1 ]

Product Details of [ 13031-43-1 ]

CAS No. :	13031-43-1	MDL No. :	MFCD00017229
Formula :	C₁₀H₁₀O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SMIOEQSLJNNKQF-UHFFFAOYSA-N
M.W :	178.18	Pubchem ID :	83063
Synonyms :

Calculated chemistry of [ 13031-43-1 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.14
TPSA :	43.37 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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	1.29
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	2.24 mg/ml ; 0.0126 mol/l
Class :	Very soluble
Log S (Ali) :	-1.8
Solubility :	2.82 mg/ml ; 0.0158 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.278 mg/ml ; 0.00156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

Safety of [ 13031-43-1 ]

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 [ 13031-43-1 ]

* 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.

Downstream synthetic route of [ 13031-43-1 ]

[ 13031-43-1 ] Synthesis Path-Downstream 1~68

1
[ 93-59-4 ]
[ 13031-43-1 ]
[ 1205-91-0 ]

Reference： [1]Journal of the American Chemical Society,1951,vol. 73,p. 3968

2
[ 17510-47-3 ]
[ 13031-43-1 ]
[ 61235-17-4 ]

Reference： [1]Bulletin of the Chemical Society of Japan,1976,vol. 49,p. 2284 - 2291

3
[ 13031-43-1 ]
[ 75-24-1 ]
[ 3056-64-2 ]

Reference： [1]Australian Journal of Chemistry,1974,vol. 27,p. 2569 - 2576

4
[ 75-36-5 ]
[ 99-93-4 ]
[ 13031-43-1 ]

Yield	Reaction Conditions	Operation in experiment
12.25 g (94%)	With N-ethyl-N,N-diisopropylamine; In dichloromethane;	EXAMPLE 1 2-(4-Hydroxyphenyl)-6-(4-morpholinyl)-4H-pyran-4-one (Compound 1) 4'-Hydroxyacetophenone (10 g, 73.4 mmole) was suspended in 200 ml dichloromethane in a 500 ml one neck round bottom flask under nitrogen at 0 C. The suspension was treated with diisopropylethylamine (14.7 ml, 84.5 mmole) followed by acetyl chloride (6.0 ml, 84.5 mmole) in 150 ml dichloromethane slowly dropwise. The reaction mixture was stirred 30 minutes at 0 C. and then for 1 hour at room temperature. The mixture was washed with 1100 ml 10% hydrochloric acid and the organics were dried over magnesium sulfate. The dried organics were concentrated in vacuo to a yellow oil. The oil was distilled via kugelrohr (high vacuum, 165 C.) to give 12.25 g (94%) of 4'-acetoxy-acetophenone as a white solid.
		Clean and dry 250-ml two neck RB flask was takenand fitted with condenser and addition funnel. About.5 mol of 4-hydroxyacetophenone was taken and 200 mlof chloroform was added to it with stirring. The reactionmixture was cooled at 5-10C and .5 mol of acetyl chloridewas added dropwise to the reaction mixture. Stirringwas continued for another 15 min and .5 mol of potassiumcarbonate was slowly added. Reaction was continuedfor another 4 h and monitored using TLC. Thereaction mass was transferred into 1-l beaker and washedtwice with water (2 × 250 ml). The chloroform layer wasseparated and washed with 10% NaOH solution (2 ×250 ml). The chloroform layer formed was separated and dried with anhydrous sodium sulphate. The chloroformlayer was filtered and concentrated under reduced pressureusing rotary vacuum, cooled and hexane was addedto it. Solid was precipitated which is filtered and the productwas air dried (Figure 2(a)).
1660 g	With sodium carbonate; In ethyl acetate; at 20 - 30℃; for 8h;Large scale;	In a 10L reaction flask, 4080 g of ethyl acetate, 1360 g of p-hydroxyacetophenone, and 1272 g of sodium carbonate were sequentially added, and stirring was started, and 1335 g of acetyl chloride was added dropwise at a controlled temperature of 20-30 C.After the dropwise addition was completed, the mixture was kept under stirring for 8 hours, and then filtered. The filtrate was washed and separated with 3022 g of an 8% aqueous sodium hydrogen carbonate solution. The organic layer was recovered by distillation, and 1380 g of hexane was added to the concentrated residue. After the cake was dried, 1660 g of acetoxyacetophenone was obtained, and the HPLC purity was> 99.9%.

Reference： [1]Zeitschrift fur Chemie,1980,vol. 20,p. 184 - 185
[2]Journal fur praktische Chemie (Leipzig 1954),1984,vol. 326,p. 491 - 501
[3]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,2002,vol. 41,p. 2604 - 2605
[4]Journal of Organic Chemistry,1979,vol. 44,p. 555 - 563
[5]Patent: US5252735,1993,A
[6]Synthetic Communications,2014,vol. 44,p. 170 - 180
[7]Journal of Biomolecular Structure and Dynamics,2015,vol. 34,p. 1264 - 1281
[8]Patent: CN110655462,2020,A .Location in patent: Paragraph 0076-0081

5
[ 123-75-1 ]
[ 13031-43-1 ]
[ 4030-18-6 ]
[ 99-93-4 ]

Reference： [1]Tetrahedron Letters,1982,vol. 23,p. 1845 - 1846

6
[ 75-77-4 ]
[ 13031-43-1 ]
[ 86941-88-0 ]

Reference： [1]Helvetica Chimica Acta,1994,vol. 77,p. 1595 - 1610
[2]Chemical Communications,2019,vol. 55,p. 13594 - 13597

7
[ 13031-43-1 ]
[ 18938-14-2 ]
[ 261172-44-5 ]
[ 13031-39-5 ]

Reference： [1]Journal of the American Chemical Society,1989,vol. 111,p. 2647 - 2652

8
[ 13031-43-1 ]
[ 3229-70-7 ]
[ 261172-44-5 ]
[ 122-79-2 ]

Reference： [1]Journal of the American Chemical Society,1989,vol. 111,p. 2647 - 2652

9
[ 13031-43-1 ]
[ 14609-76-8 ]
[ 261172-44-5 ]
[ 13031-41-9 ]

Reference： [1]Journal of the American Chemical Society,1989,vol. 111,p. 2647 - 2652

10
[ 13031-43-1 ]
[ 70244-12-1 ]

Reference： [1]Journal of Organic Chemistry,1981,vol. 46,p. 4292 - 4294

11
[ 13031-43-1 ]
[ 99-93-4 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 429 - 434
[2]Tetrahedron,2003,vol. 59,p. 1049 - 1054
[3]Tetrahedron Letters,2003,vol. 44,p. 5465 - 5468
[4]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,2007,vol. 46,p. 1893 - 1895
[5]Advanced Synthesis and Catalysis,2007,vol. 349,p. 2677 - 2683
[6]Synthetic Communications,2009,vol. 39,p. 1949 - 1956
[7]Tetrahedron Letters,2009,vol. 50,p. 7256 - 7258
[8]Synthesis,1989,p. 438 - 439
[9]Journal of the Chemical Society. Perkin transactions I,1993,p. 999 - 1000
[10]Chinese Chemical Letters,2010,vol. 21,p. 273 - 276
[11]Asian Journal of Chemistry,2011,vol. 23,p. 941 - 942
[12]Journal of Organic Chemistry,1999,vol. 64,p. 8027 - 8230
[13]Journal of Organic Chemistry,1999,vol. 64,p. 8021 - 8023

12
[ 13031-43-1 ]
sodium butane-2,3-dione monoximate [ No CAS ]
[ 261172-44-5 ]
[ 17292-61-4 ]

Reference： [1]Journal of Organic Chemistry,2006,vol. 71,p. 915 - 920

13
[ 34523-34-7 ]
[ 108-24-7 ]
[ 13031-43-1 ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 7263 - 7265

14
[ 13031-43-1 ]
[ 123-08-0 ]
acetic acid 4-[3-(4-hydroxy-phenyl)-acryloyl]-phenyl ester [ No CAS ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 3177 - 3180

15
[ 13031-43-1 ]
[ 64-19-7 ]
[ 99-93-4 ]

Reference： [1]Journal of Physical Organic Chemistry,2006,vol. 19,p. 630 - 636

16
[ 13031-43-1 ]
[ 726173-38-2 ]

Reference： [1]Tetrahedron,2004,vol. 60,p. 4789 - 4799

17
[ 13031-43-1 ]
[ 93453-79-3 ]

Reference： [1]Journal of Organic Chemistry,2003,vol. 68,p. 9340 - 9347

18
[ 13031-43-1 ]
methyl 3-hydroxy-4-(1-(4-hydroxyphenyl)ethyl)-2-naphthoate [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2003,vol. 68,p. 9340 - 9347

19
[ 13031-43-1 ]
methyl 4-(1-(4-acetoxyphenyl)ethyl)-3-hydroxy-2-naphthoate [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2003,vol. 68,p. 9340 - 9347

20
[ 13031-43-1 ]
[ 164329-27-5 ]

Reference： [1]Helvetica Chimica Acta,1994,vol. 77,p. 1595 - 1610

21
[ 13031-43-1 ]
[ 52728-03-7 ]

Reference： [1]Helvetica Chimica Acta,1994,vol. 77,p. 1595 - 1610
[2]Chemical Communications,2019,vol. 55,p. 13594 - 13597

22
[ 13031-43-1 ]
[ 32136-81-5 ]

Reference： [1]Helvetica Chimica Acta,1994,vol. 77,p. 1595 - 1610

23
[ 13031-43-1 ]
4',7-dihydroxy-3-methoxyflavylium chloride [ No CAS ]

Reference： [1]Helvetica Chimica Acta,1994,vol. 77,p. 1595 - 1610

24
[ 13031-43-1 ]
[ 13544-50-8 ]

Reference： [1]Helvetica Chimica Acta,1994,vol. 77,p. 1595 - 1610

25
[ 13031-43-1 ]
2-(4-acetoxy-phenyl)-7-hydroxy-3-(tetra-<i>O</i>-acetyl-β-D-glucopyranosyloxy)-chromenylium; chloride [ No CAS ]

Reference： [1]Helvetica Chimica Acta,1994,vol. 77,p. 1595 - 1610

26
[ 13031-43-1 ]
5-deoxycallistephin [ No CAS ]

Reference： [1]Helvetica Chimica Acta,1994,vol. 77,p. 1595 - 1610

27
[ 13031-43-1 ]
[ 18466-51-8 ]

Reference： [1]Helvetica Chimica Acta,1994,vol. 77,p. 1595 - 1610

28
[ 13031-43-1 ]
2-(4-hydroxyphenyl)-2,3-dimethoxy-2H-1-benzopyran-7-ol [ No CAS ]

Reference： [1]Helvetica Chimica Acta,1994,vol. 77,p. 1595 - 1610

29
[ 13031-43-1 ]
5,7-Diacetoxy-2-(4-acetoxy-phenyl)-3-((2S,3R,4S,5R,6R)-3,4,5-triacetoxy-6-acetoxymethyl-tetrahydro-pyran-2-yloxy)-chromenylium; chloride [ No CAS ]

Reference： [1]Helvetica Chimica Acta,1994,vol. 77,p. 1595 - 1610

30
[ 13031-43-1 ]
[ 68925-49-5 ]

Reference： [1]Farmaco, Edizione Scientifica,1980,vol. 35,p. 333 - 340

31
[ 13031-43-1 ]
Acetic acid 4-(4-acetyl-4H-benzo[1,4]thiazin-3-yl)-phenyl ester [ No CAS ]

Reference： [1]Farmaco, Edizione Scientifica,1980,vol. 35,p. 333 - 340

32
[ 63370-09-2 ]
[ 13031-43-1 ]

Reference： [1]Acta chemica Scandinavica. Series B: Organic chemistry and biochemistry,1988,vol. 42,p. 515 - 523

33
[ 13031-43-1 ]
[ 92757-73-8 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1984,vol. 326,p. 491 - 501

34
[ 13031-43-1 ]
[ 92757-68-1 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1984,vol. 326,p. 491 - 501

35
[ 13031-43-1 ]
[ 92757-77-2 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1984,vol. 326,p. 491 - 501
[2]Journal fur praktische Chemie (Leipzig 1954),1984,vol. 326,p. 491 - 501
[3]Journal fur praktische Chemie (Leipzig 1954),1984,vol. 326,p. 491 - 501

36
[ 13031-43-1 ]
5-Acetyl-2-benzoyloxy-dibenzoylmethan [ No CAS ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1984,vol. 326,p. 491 - 501

37
[ 99-93-4 ]
[ 13031-43-1 ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 6 The following example illustrates the reaction of 4-hydroxyacetophenone (4-HAP) with acetic anhydride to form 4-acetoxyacetophenone (4-AAP).

Reference： [1]Acta chemica Scandinavica. Series B: Organic chemistry and biochemistry,1988,vol. 42,p. 515 - 523
[2]Patent: US4692546,1987,A

38
[ 13031-43-1 ]
[ 102145-59-5 ]