2142-71-4|1-(2,3-Dimethylphenyl)ethanone| Ambeed

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Quality Control of [ 2142-71-4 ] Purity: 95% SDS Specification

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Product Details of [ 2142-71-4 ]

CAS No. :	2142-71-4
Formula :	C₁₀H₁₂O
M.W :	148.20
SMILES Code :	CC(C1=CC=CC(C)=C1C)=O
MDL No. :	MFCD03844735
InChI Key :	YXJIYJZHAPHBHG-UHFFFAOYSA-N
Pubchem ID :	16505

Safety of [ 2142-71-4 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 2142-71-4 ] Show Less

Physicochemical Properties

Num. heavy atoms	11
Num. arom. heavy atoms	6
Fraction Csp3	0.3
Num. rotatable bonds	1
Num. H-bond acceptors	1.0
Num. H-bond donors	0.0
Molar Refractivity	46.57
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	17.07 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.05
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	2.33
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.51
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	2.4
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	3.11
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.48

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.56
Solubility	0.404 mg/ml ; 0.00273 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-2.33
Solubility	0.697 mg/ml ; 0.0047 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-3.49
Solubility	0.0483 mg/ml ; 0.000326 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.55 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	2.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.0

Application In Synthesis of [ 2142-71-4 ]

* 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 [ 2142-71-4 ]

[ 2142-71-4 ] Synthesis Path-Downstream 1~33

1
[ 2142-71-4 ]
[ 933-98-2 ]

References: [1]Journal of the American Chemical Society,1949,vol. 71,p. 1362,1366.

2
[ 21900-46-9 ]
[ 506-82-1 ]
[ 2142-71-4 ]

References: [1]Journal of the American Chemical Society,1955,vol. 77,p. 2466,2471.

3
[ 2142-71-4 ]
[ 100-52-7 ]
[ 19811-08-6 ]

References: [1]Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,1959,vol. 249,p. 2337.

4
[ 64-19-7 ]
[ 603-79-2 ]
[ 2142-71-4 ]

References: [1]Journal of the American Chemical Society,1949,vol. 71,p. 1362,1366.

5
[ 917-64-6 ]
[ 5724-56-1 ]
[ 2142-71-4 ]

References: [1]Helvetica Chimica Acta,1977,vol. 60,p. 1758 - 1780.
[2]Organic Mass Spectrometry,1993,vol. 28,p. 1107 - 1110.

6
[ 2142-71-4 ]
[ 60907-90-6 ]

References: [1]European Journal of Inorganic Chemistry,2012,p. 4494 - 4499,6.
[2]Helvetica Chimica Acta,1977,vol. 60,p. 1758 - 1780.

7
[ 33334-67-7 ]
[ 2142-71-4 ]

References: [1]Bulletin de la Societe Chimique de France,1971,p. 962 - 973.

8
[ 95-47-6 ]
[ 64-19-7 ]
[ 2142-71-4 ]
[ 3637-01-2 ]

References: [1]Tetrahedron,1985,vol. 41,p. 1479 - 1508.

9
[ 2142-71-4 ]
[ 1576-35-8 ]
2,3-dimethylacetophenone tosylhydrazone [ No CAS ]

References: [1]Tetrahedron,1985,vol. 41,p. 1479 - 1508.

10
[ 69849-04-3 ]
Cr(CO)3(o-xylene) [ No CAS ]
[ 2142-71-4 ]
[ 3637-01-2 ]

References: [1]Helvetica Chimica Acta,1991,vol. 74,p. 2009 - 2023.

11
[ 87-59-2 ]
[ 2142-71-4 ]

References: [1]Organic Mass Spectrometry,1993,vol. 28,p. 1107 - 1110.

12
[ 2142-71-4 ]
1-(2,3-dimethylphenyl)diazoethane [ No CAS ]

References: [1]Tetrahedron,1985,vol. 41,p. 1479 - 1508.

13
[ 2142-71-4 ]
2,3-dimethylacetophenone tosylhydrazone Na salt [ No CAS ]

References: [1]Tetrahedron,1985,vol. 41,p. 1479 - 1508.

14
[ 2142-71-4 ]
[ 109036-34-2 ]

References: [1]Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,1959,vol. 249,p. 2337.

15
[ 2142-71-4 ]
[ 944267-28-1 ]

Yield	Reaction Conditions	Operation in experiment
		-(Diethoxymethyl)imidazole (76.0 g, 446 mmol) and N,N,N,N-tetramethylethylene diamine (67.6 mL, 446 mmol) were dissolved in 2-methyltetrahydrofuran (400 ml) and cooled to -40 C., under nitrogen. n-Butyl lithium (2.5M in hexane, 180 ml, 446 mmol) was added slowly maintaining the reaction temperature at <-25 C. throughout. The reaction mixture was stirred for an hour and allowed to warm to 0 C., after which <strong>[2142-71-4]2,3-dimethylacetophenone</strong> (44.00 g, 297.00 mmol) was added whilst maintaining the reaction temperature at <15 C. throughout. The reaction was stirred at room temperature overnight and then quenched with aqueous hydrochloric acid (2N, 1 l). The mixture was extracted with ethyl acetate (500 ml) and to the aqueous layer was added sodium carbonate. The aqueous layer was further extracted with ethyl acetate (800 ml) and the combined extracts were washed with water (500 ml), dried (MgSO4) and concentrated in vacuo to give the title compound (48.9 g).Experimental MH+ 217.2; expected 217.1

References: [1]Patent: US2007/167506,2007,A1 .Location in patent: Page/Page column 104.

16
C₁₄H₂₀O [ No CAS ]
[ 2142-71-4 ]

References: [1]Journal of the American Chemical Society,2010,vol. 132,p. 16689 - 16699.

17
[ 507-02-8 ]
[ 95-47-6 ]
[ 2142-71-4 ]

References: [1]Doklady Chemistry,2010,vol. 435,p. 294 - 296.

18
[ 95-47-6 ]
[ 75-36-5 ]
[ 2142-71-4 ]
[ 3637-01-2 ]

References: [1]Bulletin of the Korean Chemical Society,2010,vol. 31,p. 3156 - 3158.

19
[ 2142-71-4 ]
(S)-dexmedetomidine-L-(+)-tartaric acid salt [ No CAS ]

References: [1]Patent: CN106083724,2016,A .

20
[ 2142-71-4 ]
dexmedetomidine hydrochloride [ No CAS ]

References: [1]Patent: CN106083724,2016,A .

21
[ 2142-71-4 ]
[ 113775-47-6 ]

References: [1]Patent: CN106083724,2016,A .

22
[ 2142-71-4 ]
[ 184579-26-8 ]
[ 176721-03-2 ]

Yield	Reaction Conditions	Operation in experiment
96.1%		Under nitrogen protection, anhydrous ZnCl2 (4.1 g, 30 mmol), LiCl (14 g, (1M solution in diethyl ether, 60 mL, 60 mmol) was added, and the mixture was stirred at room temperature for 15 minutes. Was added as described above (1-trityl-1H-imidazol-4-yl) magnesium bromide in tetrahydrofuran was stirred at room temperature for 30 min, and a portion of the solvent was concentrated under reduced pressure Deg.] C to about 330 ml, and the mixture was cooled to 0 & lt; 0 & gt; C. Dimethylacetophenone (44.5 g, 300 mmol) in 50 ml of tetrahydrofuran was added dropwise over 1 hour Furan solution, drop complete, stirring at room temperature 2h. Saturated ammonium chloride (500 mL) was added, stirred for 15 min, diluted with dichloromethane (300 mL x 3) The organic layer was extracted, washed with saturated brine (500 mL), dried over anhydrous magnesium sulfate, filtered, and concentrated. 150 ml of acetone was added thereto, And the mixture was filtered and dried to obtain 124.12 g of a white solid. Yield 90.25%, purity 98.2%.

References: [1]Patent: CN106083724,2016,A .Location in patent: Paragraph 0050; 0051; 0061; 0062; 0063.

23
[ 2142-71-4 ]
C₁₉H₁₈N₂O [ No CAS ]