[ CAS No. 10268-06-1 ]

Name: 10268-06-1|2-(2-Chlorophenyl)acetamide|98%
Brand: Ambeed
SKU: A964684
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Quality Control of [ 10268-06-1 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 10268-06-1 ]

Product Details of [ 10268-06-1 ]

CAS No. :	10268-06-1	MDL No. :	MFCD00176724
Formula :	C₈H₈ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WBJGNXYBEZIOES-UHFFFAOYSA-N
M.W :	169.61	Pubchem ID :	641141
Synonyms :

Calculated chemistry of [ 10268-06-1 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.13
TPSA :	43.09 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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.38 mg/ml ; 0.00814 mol/l
Class :	Soluble
Log S (Ali) :	-1.98
Solubility :	1.77 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.169 mg/ml ; 0.000998 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

Safety of [ 10268-06-1 ]

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

Application In Synthesis of [ 10268-06-1 ]

* 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.

Upstream synthesis route of [ 10268-06-1 ]
Downstream synthetic route of [ 10268-06-1 ]

[ 10268-06-1 ] Synthesis Path-Upstream 1~1

1
[ 10268-06-1 ]
[ 57486-68-7 ]

Reference： [1] Journal fuer Praktische Chemie (Leipzig), 1900, vol. <2>62, p. 562

[ 10268-06-1 ] Synthesis Path-Downstream 1~27

1
[ 10268-06-1 ]
[ 2444-36-2 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1900,vol. <2>62,p. 562
[2]Collection of Czechoslovak Chemical Communications,1964,vol. 29,p. 776 - 794

2
[ 2856-63-5 ]
[ 10268-06-1 ]

Yield	Reaction Conditions	Operation in experiment
78%	With water; In ethanol; at 50 - 60℃; for 3.5h;	General procedure: Amberlyst A26 OH (0.11 g) was added to a suspension ofthe nitrile (1 mmol) in EtOH?H2O (0.5 mL). The reactionmixture was stirred at 50?60 °C, and the progress of thereaction was followed by TLC. After the completion ofreaction, the mixture was diluted with acetone or EtOAc andfiltered to remove the catalyst. The desired products wereisolated by evaporation of the EtOAc or addition of H2O and filtration of the precipitate.

Reference： [1]Australian Journal of Chemistry,1988,vol. 41,p. 1717 - 1726
[2]Synlett,2014,vol. 25,p. 1127 - 1131
[3]Journal of Organic Chemistry,2012,vol. 77,p. 11399 - 11404
[4]Journal fur praktische Chemie (Leipzig 1954),1900,vol. <2>62,p. 562
[5]Collection of Czechoslovak Chemical Communications,1964,vol. 29,p. 776 - 794
[6]Bulletin de la Societe Chimique de France,1966,p. 1956 - 1966
[7]Journal of the American Chemical Society,1961,vol. 83,p. 1691 - 1697
[8]Biocatalysis and Biotransformation,2011,vol. 29,p. 54 - 59

3
[ 51512-09-5 ]
[ 10268-06-1 ]

Reference： [1]Journal of the American Chemical Society,1953,vol. 75,p. 4769,4771
[2]Journal of the American Chemical Society,1984,vol. 106,p. 3344 - 3353
[3]Archiv der Pharmazie,1988,vol. 321,p. 265 - 272
[4]ACS Medicinal Chemistry Letters,2017,vol. 8,p. 287 - 292

4
[ 10268-06-1 ]
[ 6921-34-2 ]
[ 92435-52-4 ]

Reference： [1]Journal of the American Chemical Society,1953,vol. 75,p. 4769,4771

5
[ 20026-96-4 ]
[ 10268-06-1 ]
4-(4-Chloro-phenyl)-3-(2-chloro-phenyl)-3H-pyridine-2,6-dione [ No CAS ]

Reference： [1]Australian Journal of Chemistry,1988,vol. 41,p. 1717 - 1726

6
[ 10268-06-1 ]
[ 24654-09-9 ]
3,4-Bis-(2-chloro-phenyl)-3H-pyridine-2,6-dione [ No CAS ]

Reference： [1]Australian Journal of Chemistry,1988,vol. 41,p. 1717 - 1726

7
[ 10268-06-1 ]
[ 58686-68-3 ]
4-(3-Chloro-phenyl)-3-(2-chloro-phenyl)-3H-pyridine-2,6-dione [ No CAS ]

Reference： [1]Australian Journal of Chemistry,1988,vol. 41,p. 1717 - 1726

8
[ 10268-06-1 ]
[ 2216-94-6 ]
3-(2-Chloro-phenyl)-4-phenyl-3H-pyridine-2,6-dione [ No CAS ]

Reference： [1]Australian Journal of Chemistry,1988,vol. 41,p. 1717 - 1726

9
[ 553-90-2 ]
[ 10268-06-1 ]
3-(2-chloro-phenyl)-4-hydroxy-pyrrole-2,5-dione [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 635 - 639

10
[ 10268-06-1 ]
[ 626604-78-2 ]
3-{1-[3-(tert-butyl-dimethyl-silanyloxy)-propyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}-4-(2-chloro-phenyl)-pyrrole-2,5-dione [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 3245 - 3250

11
[ 103-81-1 ]
[ 10268-06-1 ]
[ 20101-92-2 ]

Reference： [1]Organic and Biomolecular Chemistry,2006,vol. 4,p. 2716 - 2723

12
[ 2444-36-2 ]
[ 10268-06-1 ]

Yield	Reaction Conditions	Operation in experiment
89%		To a solution of 2?chiorophenylacetic acid 129 (2.00 g, 11.80 mmcl,1.00 equiv.) in dry CH,C12 (30.0 mL) was added thionyl chloride (9.80mL, 135.3 irimol, 11.5 equiv.) at 0 °C. The reaction was refiuxed for 2h. The solvent was removed under reduced pressure and the residue was azeotroped with toluene (2 x 5.00 mL) . To a solution of crude acyl chloride in THF (30.0 ml) was added NH3 H20 (60.0 mL), and the reactionwas stirred at room temperature for overnight. The solvent was removed under reduced pressure, and the precipitate was filtered, washed with water, and dried under vacuum to afford the title compound as a white solid (1.77 g, 10.5 mmcl, 89percent yield) . NMR Spectroscopy: 1H NMR (500 MHz, (CD3)2S0, 25 00 6): 7.44 (s, 1H), 7.41?7.38 (m, lH), 7.35?7.33(m, lH) , 7.28?7.24 (m, 2H) , 6.96 (s, lH) , 3.54 (s, 2H) . 13C NMR (125 MHz, (CD3)2S0, 25 00 6): 170.8, 134.3, 133.5, 132.0, 128.8, 128.2,126.9. The ?H NMR data was in good agreement with values reported in the literature (O?Connell, 3. et al. 2006).

Reference： [1]Patent: WO2018/132636,2018,A1 .Location in patent: Page/Page column 70
[2]Archiv der Pharmazie,1988,vol. 321,p. 265 - 272
[3]Journal of the American Chemical Society,1984,vol. 106,p. 3344 - 3353
[4]ACS Medicinal Chemistry Letters,2017,vol. 8,p. 287 - 292

13
[ 10268-06-1 ]
[ 71512-21-5 ]