[ CAS No. 2198-54-1 ] {[proInfo.proName]}

Name: 2198-54-1|N-(3,4-Dimethylphenyl)acetamide|97%
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SKU: A279664
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3d Animation Molecule Structure of 2198-54-1

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COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 2198-54-1 ]

CAS No. :	2198-54-1	MDL No. :	MFCD00026137
Formula :	C₁₀H₁₃NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UAOIEEWQVAXCFY-UHFFFAOYSA-N
M.W :	163.22	Pubchem ID :	75144
Synonyms :

Calculated chemistry of [ 2198-54-1 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.69
TPSA :	29.1 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) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	2.07
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.631 mg/ml ; 0.00386 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	0.744 mg/ml ; 0.00456 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0461 mg/ml ; 0.000282 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.04

Safety of [ 2198-54-1 ]

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 [ 2198-54-1 ]

* 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 [ 2198-54-1 ]
Downstream synthetic route of [ 2198-54-1 ]

[ 2198-54-1 ] Synthesis Path-Upstream 1~4

1
[ 2198-54-1 ]
[ 24932-48-7 ]

Reference： [1] Journal of the Chemical Society, 1930, p. 2510,2520

2
[ 2198-54-1 ]
[ 22364-29-0 ]

Reference： [1] Recueil des Travaux Chimiques des Pays-Bas, 1939, vol. 58, p. 218,224
[2] Journal of the Chemical Society, 1930, p. 2510,2520
[3] Acta Chemica Scandinavica (1947-1973), 1967, vol. 21, p. 983 - 992
[4] Die Pharmazie, 1969, vol. 24, # 2, p. 87 - 94

3
[ 2198-54-1 ]
[ 64823-22-9 ]

Reference： [1] Journal of the Chemical Society, 1947, p. 910,912

4
[ 2198-54-1 ]
[ 15089-51-7 ]

Reference： [1] Acta Chemica Scandinavica (1947-1973), 1967, vol. 21, p. 983 - 992

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Yield	Reaction Conditions	Operation in experiment
93%	With 10-methyl-9-phenylacridin-10-ium perchlorate In 1,2-dichloro-ethane at 20℃; for 5h; Irradiation; Sealed tube;
91%	With silica gel; caesium carbonate; N-tosylimidazole In N,N-dimethyl-formamide for 2h; Reflux;
	With diethyl ether; phosphorus pentachloride

Yield	Reaction Conditions	Operation in experiment
98%	With triethylamine In dichloromethane for 12h; Heating;
98%	In chloroform for 48h;
	With acetic acid

	at 120℃;
	In acetic acid for 0.25h; Heating;
	In water monomer; acetic acid at 60℃; for 1h;
	at 150℃; for 10h; Heating / reflux;
	In acetic acid for 0.25h; Reflux;
	With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃;
	In 1,2-dichloro-ethane at 80℃; for 1h;
	In pyridine at 20 - 60℃; for 2h;	P.A Acetic anhydride (38.9 mL) was added to a stirred solution of 3,4-dimethylaniline P-I (10.0 g, as prepared in WO 2004/089307) in pyridine (150 mL) at ambient temperature. After stirring at approximately 600C for 2h, the volatiles were removed in vacuo, and the residue was partitioned between diethyl ether and aqueous 1 N hydrochloric acid. The organic phase was separated and washed with saturated aqueous sodium bicarbonate, brine, dried (sodium sulfate) and concentrated in vacuo to affordP-2 as a white crystalline solid.
	In dichloromethane at 20℃;
	In dichloromethane at 20℃; Inert atmosphere;
	In dichloromethane at 0 - 20℃; Inert atmosphere;
	at 20℃;	General procedure for the preparation of acetanilide derivatives General procedure: To a mixture of aniline (2.0 mmol) was added acetic anhydride (6.0 mmol) and the reaction mixture was stirred at room temperature. The progress of the reaction was monitored by TLC. After the completion of the reaction, CH2Cl2 (20 mL) was added to the mixture. Then the organic solvent was washed with H2O (3×10 mL) and a saturated solution of NaHCO3 (20 mL) and dried over anhydrous Na2SO4. After removal of the solvent, the pure product was obtained.

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide; acetone
	With sodium hydride In N,N-dimethyl-formamide; mineral oil

[ CAS No. 2198-54-1 ] {[proInfo.proName]}

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