[ CAS No. 51863-60-6 ] {[proInfo.proName]}

Name: 51863-60-6|1-(3,5-Dihydroxyphenyl)ethanone|97%
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3d Animation Molecule Structure of 51863-60-6

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Quality Control of [ 51863-60-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 51863-60-6 ]

SDS Specification

Alternatived Products of [ 51863-60-6 ]

Product Details of [ 51863-60-6 ]

CAS No. :	51863-60-6	MDL No. :	MFCD00002290
Formula :	C₈H₈O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WQXWIKCZNIGMAP-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	103993
Synonyms :		Chemical Name :	1-(3,5-Dihydroxyphenyl)ethanone

Calculated chemistry of [ 51863-60-6 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.68
TPSA :	57.53 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	3.12 mg/ml ; 0.0205 mol/l
Class :	Very soluble
Log S (Ali) :	-1.69
Solubility :	3.08 mg/ml ; 0.0203 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	4.13 mg/ml ; 0.0272 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 51863-60-6 ]

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 [ 51863-60-6 ]

* 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 [ 51863-60-6 ]
Downstream synthetic route of [ 51863-60-6 ]

[ 51863-60-6 ] Synthesis Path-Upstream 1~6

1
[ 35086-59-0 ]
[ 51863-60-6 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1993, # 9, p. 999 - 1000
[2] Bulletin des Societes Chimiques Belges, 1956, vol. 65, p. 596,602
[3] Journal of Molecular Catalysis B: Enzymatic, 2013, vol. 97, p. 106 - 109

2
[ 28924-21-2 ]
[ 51863-60-6 ]
[ 81732-54-9 ]

Reference： [1] Liebigs Annalen der Chemie, 1984, # 4, p. 734 - 741

3
[ 50513-72-9 ]
[ 51863-60-6 ]

Reference： [1] Liebigs Annalen der Chemie, 1984, # 4, p. 734 - 741

4
[ 90664-17-8 ]
[ 51863-60-6 ]

Reference： [1] Liebigs Annalen der Chemie, 1984, # 4, p. 734 - 741

5
[ 39151-19-4 ]
[ 51863-60-6 ]

Reference： [1] Journal fuer Praktische Chemie (Leipzig), 1927, vol. <2> 115, p. 277

6
[ 51863-60-6 ]
[ 1835-02-5 ]

Reference： [1] Patent: CN107325067, 2017, A,

[ 51863-60-6 ] Synthesis Path-Downstream 1~8

1
[ 35086-59-0 ]
[ 51863-60-6 ]

Yield	Reaction Conditions	Operation in experiment
90%	With aluminum oxide In neat (no solvent) at 80℃; for 0.0666667h; microwave irradiation;
	With sulfuric acid
	With immobilized Burkholderia cepacia lipase (Amano PS-IM) In tetrahydrofuran; isopropyl alcohol at 20℃; for 60h; Inert atmosphere; Enzymatic reaction;	1 2.1 1-(3,5-Dihydroxyphenyl)ethanone (3a) For a preparative scale-reaction, the commercially available 3b (5.32 g, 22.5 mmol) showed smell of acetic acid, and prior to use, it was evacuated in a 200-mL brown-colored recovery flask with for 30 min at 20 mmHg. Then it was diluted with a mixture of 2-propanol (25 mL) and tetrahydrofuran (THF, 50 mL) and lipase PS-IM (2.5 g) was added. The mixture was stirred for 60 h at room temperature under argon atmosphere. After recovery of lipase by suction filtration, the filtrate was concentrated in vacuo to give 3a (3.52 g, quant) as solid. 1H NMR (500 MHz, CDCl3): δ 2.55 (s, 3H), 6.56 (t, J = 2.5 Hz, 1H), 6.99 (d, J = 2.5 Hz, 2H). Its NMR spectrum was identical with that of an authentic sample. This was employed for the next step without further purification. The recovered lipase was effectively active, after storage in a refrigerator for 2 months.

Reference： [1]Varma, Rajender S.; Varma, Manju; Chatterjee, Arnab K. [Journal of the Chemical Society. Perkin transactions I, 1993, # 9, p. 999 - 1000]
[2]Huls; Hubert [Bulletin des Societes Chimiques Belges, 1956, vol. 65, p. 596,602]
[3]Asami, Kento; Machida, Takuya; Jung, Sonna; Hanaya, Kengo; Shoji, Mitsuru; Sugai, Takeshi [Journal of Molecular Catalysis B: Enzymatic, 2013, vol. 97, p. 106 - 109]

2
[ 51863-60-6 ]
[ 77-78-1 ]
[ 39151-19-4 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,2010,vol. 58,p. 1492 - 1496
[2]Liebigs Annalen der Chemie,1990,p. 795 - 805

3
[ 51863-60-6 ]
[ 74-88-4 ]
[ 39151-19-4 ]

Yield	Reaction Conditions	Operation in experiment
100%	With potassium carbonate; In acetone; for 18h;Reflux;	To a clear solution of l-(3,5-dihydroxyphenyl)ethanone (10 g, 65.7 mmol) in acetone (130 mL) was added potassium carbonate (23.62 g, 171 mmol) and methyl iodide (16.44 mL, 263 mmol). The reaction mixture was stirred at gentle reflux for 18 h, and then the reaction mixture was filtered through a short pad of silica/celite and washed with acetone. The filtrate was concentrated to give l-(3,5-dimethoxyphenyl)ethanone (12.78 g, quantitative yield).
100%		K2CO3 (36.34 g, 262.9 mmol) was added to a stirred solution of 3',5'-dihydroxyacetophenone (8b,10.00 g, 65.7 mmol) in 100 mL of acetone, and the mixture was stirred for 30 min before iodomethane(37.32 g, 262.9 mmol) was added. Then the solution was stirred at room temperature for 24 h, 3',5'-dimethoxyacetophenone (8b') was obtained quantitatively after removal of the solvent in vacuo.
84%	With potassium carbonate; In acetone; at 56℃; for 16h;	In a flask were combined 1-(3,5-dihydroxyphenyl)ethan-1-one (2 g, 13.15 mmol, 1.00 equiv) iodomethane (6.5 g, 45.79 mmol, 4.00 equiv), K2CO3 (3.6 g, 25.86 mmol, 2.00 equiv) and acetone (40 mL). The resulting mixture was stirred for 16 h at 56° C., then cooled to rt, diluted with 100 mL of water, and extracted with 2*50 mL of EtOAc. The combined organic layers were washed with 20 mL of brine, dried over Na2SO4, concentrated under vacuum, and purified with silica gel chromatography using EtOAc/petroleum ether (1:10), to afford 2 g (84percent) of the title product as colorless oil. LC-MS: (ES, m/z): 181. 1H NMR: (300 MHz, DMSO-d6) delta 7.07 (d, J=2.3 Hz, 2H), 6.77 (t, J=2.3 Hz, 1H), 3.89-3.71 (m, 6H), 2.56 (s, 3H).

Reference： [1]Patent: WO2015/16729,2015,A1 .Location in patent: Page/Page column 28-29
[2]Synlett,2016,vol. 27,p. 1587 - 1591
[3]Molecules,2012,vol. 17,p. 5675 - 5689
[4]Patent: US2018/162822,2018,A1 .Location in patent: Paragraph 0510; 0511
[5]Journal of the Chemical Society. Perkin transactions I,1987,p. 1423 - 1428

4
[ 51863-60-6 ]
[ 108-24-7 ]
[ 35086-59-0 ]

Yield	Reaction Conditions	Operation in experiment
96%	With aluminum triflate at 20℃; for 0.00555556h;
1.96 kg	With aluminum (III) chloride In dichloromethane at 20℃; for 0.5h; Inert atmosphere; Large scale;	1; 2; 3 (1) under the protection of nitrogen take 3,5-dihydroxyacetophenone (1. 52Kg, lOmol) dissolved in 10L of dichloromethane, add acetic anhydride (2.14Kg, 21mol), cooling to 15 ° C, Add aluminum trichloride (2.80kg, 21mol), control the temperature between 15 ~ 20 ° C, 2h plus finished, 20 ° C reaction 0. 5h. After the reaction, add 10L of water slowly, stir for 15min, rest the layers, the lower organic phase 10L water washed again, 40 ° C vacuum evaporated methylene chloride after light brown crystalline powder, 45 ° C after vacuum drying To be 3,5-diacetoxyacetophenone 1. 96Kg

Reference： [1]Kamal, Ahmed; Khan, M. Naseer A.; Reddy, K. Srinivasa; Srikanth; Krishnaji [Tetrahedron Letters, 2007, vol. 48, # 22, p. 3813 - 3818]
[2]Current Patent Assignee: SHANDONG DYNE MARINE BIOTECHNOLOGICAL PHARM HOLDIN - CN105254512, 2016, A Location in patent: Paragraph 0023; 0024; 0028-0030; 0034-0036

5
[ 25812-30-0 ]
[ 51863-60-6 ]
C₂₃H₂₈O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
1.18 g	With dicyclohexyl-carbodiimide; In dichloromethane; at 20℃; for 5h;	<strong>[25812-30-0]Gemfibrozil</strong> lg, dicyclohexylcarbodiimide 1. 07 g, 3,5-dihydroxyacetophenone0. 608 g,Methylene chloride 60ml placed in 100ml single-mouth bottle, room temperature for 5 hours, evaporated to dryness solvent, ethanol recrystallization to obtain compound a3

Reference： [1]Patent: CN103044250,2016,B .Location in patent: Paragraph 0091; 0092

6
[ 51863-60-6 ]
[ 49562-28-9 ]
C₄₂H₃₄Cl₂O₉ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
1.72 g	With dicyclohexyl-carbodiimide; In dichloromethane; at 20℃; for 5h;	<strong>[49562-28-9]Fenofibrate</strong> lg, dicyclohexylcarbodiimide 1. 7 g, 3,5-dihydroxyacetophenone 1. 16 g, dichloromethane 60 ml And the mixture was allowed to react at room temperature for 5 hours. The solvent was evaporated to dryness and the residue was subjected to column chromatography to obtain compound b31.72g.

Reference： [1]Patent: CN103044250,2016,B .Location in patent: Paragraph 0105; 0106

7
[ 51863-60-6 ]
[ 49562-28-9 ]
C₂₅H₂₁ClO₆ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
1.29 g	With dicyclohexyl-carbodiimide; In dichloromethane; at 20℃; for 5h;	<strong>[49562-28-9]fenofibrate</strong> 1g,0.843 g of dicyclohexylcarbodiimide, 0. 58 g of 3,5-dihydroxyacetophenone, and dichloromethane60ml placed in 100ml single-mouth bottle, room temperature for 5 hours, evaporated to dryness solvent, column chromatography compound a51.29g

Reference： [1]Patent: CN103044250,2016,B .Location in patent: Paragraph 0095; 0096

8
[ 51863-60-6 ]
[ 23031-25-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: copper(ll) bromide / ethyl acetate; chloroform / 8 h / 70 °C 2: sodium tetrahydroborate / ethanol / 2 h / 10 - 25 °C 3: acetonitrile / 6 h / 45 - 78 °C
	Multi-step reaction with 3 steps 1.1: copper(ll) bromide / ethyl acetate; chloroform / 6 h / 20 - 70 °C 2.1: lithium borohydride / ethanol / 4 h / 5 - 20 °C 2.2: 4 h / 20 °C 3.1: isopropyl alcohol / 4 h / 75 °C

Reference： [1]Current Patent Assignee: HANGHZOU BIO SINCERITY PHARMA TECH COP - CN106831452, 2017, A
[2]Current Patent Assignee: HANGHZOU BIO SINCERITY PHARMA TECH COP - CN110981739, 2020, A

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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
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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
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H301	Toxic if swallowed
H302	Harmful if swallowed
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H310	Fatal in contact with skin
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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
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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. 51863-60-6 ] {[proInfo.proName]}

Quality Control of [ 51863-60-6 ]

Related Doc. of [ 51863-60-6 ]

Product Details of [ 51863-60-6 ]

Calculated chemistry of [ 51863-60-6 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 51863-60-6 ]

Application In Synthesis of [ 51863-60-6 ]

[ 51863-60-6 ] Synthesis Path-Upstream 1~6

[ 51863-60-6 ] Synthesis Path-Downstream 1~8

Related Functional Groups of [ 51863-60-6 ]

Aryls

Ketones

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
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