[ CAS No. 941-98-0 ] {[proInfo.proName]}

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2D 3D

Structure of 941-98-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 941-98-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 941-98-0 ]

SDS Specification

Alternatived Products of [ 941-98-0 ]

Product Details of [ 941-98-0 ]

CAS No. :	941-98-0	MDL No. :	MFCD00004013
Formula :	C₁₂H₁₀O	Boiling Point :	-
Linear Structure Formula :	(C₁₀H₇)C(O)CH₃	InChI Key :	QQLIGMASAVJVON-UHFFFAOYSA-N
M.W :	170.21	Pubchem ID :	13663
Synonyms :		Chemical Name :	1'-Acetonaphthone

Calculated chemistry of [ 941-98-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.08
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.14
TPSA :	17.07 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	3.04
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	2.81

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.107 mg/ml ; 0.00063 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.226 mg/ml ; 0.00133 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.4
Solubility :	0.00673 mg/ml ; 0.0000395 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Safety of [ 941-98-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 941-98-0 ]

* 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 [ 941-98-0 ]

[ 941-98-0 ] Synthesis Path-Downstream 1~10

1
[ 941-98-0 ]
[ 86-86-2 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1910,vol. <2> 81,p. 387

2
[ 941-98-0 ]
[ 50-00-0 ]
[ 80567-00-6 ]
3-(2,6-dimethyl-morpholin-4-yl)-1-naphthalen-1-yl-propan-1-one [ No CAS ]

Reference： [1]Journal of Pharmaceutical Sciences,1967,vol. 56,p. 328 - 332

3
[ 941-98-0 ]
[ 51012-64-7 ]
[ 1014981-18-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 1063 - 1066

4
[ 941-98-0 ]
[ 16732-66-4 ]
[ 1176887-37-8 ]

Reference： [1]Journal of Organometallic Chemistry,2009,vol. 694,p. 2493 - 2512

5
[ 941-98-0 ]
[ 6914-71-2 ]
C₁₈H₁₆O₄ [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2011,vol. 9,p. 5172 - 5184

6
[ 941-98-0 ]
[ 110677-45-7 ]
[ 1367364-45-1 ]

Yield	Reaction Conditions	Operation in experiment
68%	With sodium hydroxide; In ethanol; chloroform; at 20℃;	The 816 mg (4.8mmol) α- acetonaphthone , 240 mg (6mmol) sodium hydroxide in 100 ml of water, adding 6 ml ethanol, 12 drip enable its dissolution. The 1302 mg (4.8mmol) 4-(9-(9H-carbazolyl)) benzaldehyde dissolved in 18 ml in chloroform, in the above-mentioned is dripped into the ethanol solution, stirring the mixture at room temperature for overnight, to stop the reaction. Overhanging organic solvent, water and dilute, dichloromethane extraction, drying, recrystallized (petroleum ether: ethyl acetate = 15 the [...] 1), to get the yellow cluster crystal a1.37g, yield = 68%.

Reference： [1]Patent: CN102382037,2016,B .Location in patent: Paragraph 0174; 0175
[2]ChemMedChem,2014,vol. 9,p. 918 - 921

7
[ 941-98-0 ]
[ 6374-91-0 ]
[ 6913-87-7 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; In ethanol; water; at 20℃; for 2h;	General procedure: An aqueous solution of sodium hydroxide (5%, 10mL) was added slowly to the stirring solution of isatin (1mmol) and appropriate aryl acetophenone (1mmol) in ethanol (20mL) in 100mL conical flask. The stirring was continued for 2h and the completion of reaction was monitored by TLC. The reaction on completion was poured onto ice, solid obtained after filtration was crystallized from ethanol. The physical data for the characteristic compound is shown below:

Reference： [1]European Journal of Medicinal Chemistry,2014,vol. 85,p. 648 - 660

8
[ 941-98-0 ]
[ 5572-94-1 ]
1-(2-(4-iodophenyl)naphthalene-1-yl)ethan-1-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
70%	With tris(triphenylphosphine)ruthenium(II) chloride; caesium carbonate; at 150℃; for 3h;Inert atmosphere;	Under an argon atmosphere, carbonylchloro hydride tris (triphenylphosphine)ruthenium 4.8 mg (5.0μmol), 2-(4- iodophenyl) -5,5 - dimethyl -1, 3, 2 - dioxaborinane 316 mg (1.00mmol), cesium carbonate 97.8mg (300μmol) and 1 - acetonaphthone 1.12 mg (6.58 mmol) are added in a reactioncontainer. The reactionvessel is heated on 135 ,and it is stirred for 12 hour. After thereaction vessel cooled as room temperature,mixture is purified by using silica gel columnchromatography (hexane : ethyl acetate = 10 : 0-9 : 1), 260 mg of 1 - [2 - (4- iodophenyl) naphthalene - 1- yl] ethanone obtained (white solid, yield 70%).

Reference： [1]RSC Advances,2015,vol. 5,p. 105829 - 105836
[2]Patent: JP2015/40184,2015,A .Location in patent: Paragraph 0086; 0087; 0088

9
[ 766-36-9 ]
[ 941-98-0 ]
(E)-3-ethyl-4-methyl-5-(1-(naphthalen-3-yl)ethylidene)-1H-pyrrol-2(5H)-one [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2016,vol. 81,p. 6292 - 6302

10
[ 766-36-9 ]
[ 941-98-0 ]
(Z)-3-ethyl-4-methyl-5-(1-(naphthalen-3-yl)ethylidene)-1H-pyrrol-2(5H)-one [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2016,vol. 81,p. 6292 - 6302

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Isomers

Technical Information

? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Grignard Reaction ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

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[ 941-98-0 ]

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2,2'-Dinaphthyl ketone

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1-([1,1'-Biphenyl]-4-yl)ethanone

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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.
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P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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H201	Explosive; mass explosion hazard
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[ CAS No. 941-98-0 ] {[proInfo.proName]}

Quality Control of [ 941-98-0 ]

Related Doc. of [ 941-98-0 ]

Product Details of [ 941-98-0 ]

Calculated chemistry of [ 941-98-0 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 941-98-0 ]

Application In Synthesis of [ 941-98-0 ]

[ 941-98-0 ] Synthesis Path-Downstream 1~10

Technical Information

Related Functional Groups of [ 941-98-0 ]

Aryls

Ketones

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 941-98-0 ]