[ CAS No. 57772-50-6 ] {[proInfo.proName]}

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Quality Control of [ 57772-50-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 57772-50-6 ]

SDS Specification

Alternatived Products of [ 57772-50-6 ]

Product Details of [ 57772-50-6 ]

CAS No. :	57772-50-6	MDL No. :	MFCD00075027
Formula :	C₈H₁₁NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FWTCWZZOKOBJIR-UHFFFAOYSA-N
M.W :	137.18	Pubchem ID :	577176
Synonyms :

Calculated chemistry of [ 57772-50-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.94
TPSA :	46.25 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 :	Yes
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	0.93
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	1.86 mg/ml ; 0.0135 mol/l
Class :	Very soluble
Log S (Ali) :	-1.84
Solubility :	1.98 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	0.817 mg/ml ; 0.00596 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 57772-50-6 ]

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 [ 57772-50-6 ]

* 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.

Downstream synthetic route of [ 57772-50-6 ]

[ 57772-50-6 ] Synthesis Path-Downstream 1~14

1
[ 57772-50-6 ]
[ 625095-59-2 ]
N,N-diethyl-N'-{9-[2-(8-methyl-2-oxo-1,4-dihydro-2H-2λ⁵-benzo[d][1,3,2]oxazaphosphinin-2-ylmethoxy)-ethyl]-9H-purin-6-yl}-formamidine [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 8079 - 8086

2
[ 57772-50-6 ]
[ 98-59-9 ]
[ 895578-40-2 ]

Yield	Reaction Conditions	Operation in experiment
85%	With pyridine; In dichloromethane; for 12h;Inert atmosphere; Reflux;	General procedure: The 2-aminobenzylalcohol 4a (12.3 g, 0.10 mol) was dissolved in 60 mL dichloromethane, and pyridine (10 mL, 0.13 mol) was added to the solution. Then 4-methylbenzene-1-sulfonyl chloride (22.9 g, 0.12 mol) was added and the solution was refluxed for 12 h. The solution was allowed to cool to room temperature and washed with dilute hydrochloric acid (50 mL, 1 mol/L), brine (3×50 mL) and dried over Na2SO4. After removal of the solvent, the residue was crystallized from CH2Cl2/toluene to give the intermediate 5a (24.4 g, 88% yield).
	With pyridine; In dichloromethane; at 20℃;	General procedure: A solution of 4-toluene sulfonyl chloride (4.58 g, 1.2 equiv) or methanesulfonyl chloride (1.9 mL, 1.2 equiv) and pyridine (2 mL, 1.3 equiv) in 20 mL CH2Cl2 was added slowly to the solution of compound 11 (0.02 mol) in 40 mL CH2Cl2. The mixture was stirred overnight at room temperature. Then 30 mL diluted HCl solution was added to the reaction mixture, the organic layer was separated using separating funnel. Subequently, the aqueous phase was extracted with 15 mL CH2Cl2 three times, the combined organic layers were washed separately with saturated NaHCO3 (30 mL) and saturated NaCl (30 mL) three times. The organic layer was dried over Na2SO4, filtered and evaporated under reduced pressure. The residue was purified by column chromatography using petroleum ether/EtOAc = 1/1 to give the product 12.

Reference： [1]Tetrahedron,2011,vol. 67,p. 1501 - 1505
[2]Organic Letters,2006,vol. 8,p. 2257 - 2260
[3]Journal of Organic Chemistry,2016,vol. 81,p. 9046 - 9074
[4]Tetrahedron Letters,2010,vol. 51,p. 5124 - 5126
[5]Tetrahedron,2014,vol. 70,p. 5114 - 5121
[6]Chemical Communications,2017,vol. 53,p. 216 - 219
[7]Tetrahedron,2017,vol. 73,p. 1904 - 1910
[8]Tetrahedron Letters,2017,vol. 58,p. 3795 - 3799
[9]Organic Letters,2017,vol. 19,p. 5236 - 5239
[10]Organic Letters,2018,vol. 20,p. 2939 - 2943
[11]Organic Letters,2018,vol. 20,p. 6506 - 6510

3
[ 57772-50-6 ]
[ 173152-56-2 ]
C₁₈H₁₇NO₄ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 4708 - 4714

4
[ 57772-50-6 ]
[ 895578-41-3 ]

Reference： [1]Organic Letters,2006,vol. 8,p. 2257 - 2260
[2]Tetrahedron,2011,vol. 67,p. 1501 - 1505
[3]Tetrahedron,2017,vol. 73,p. 1904 - 1910
[4]Tetrahedron Letters,2017,vol. 58,p. 3795 - 3799
[5]Organic Letters,2017,vol. 19,p. 5236 - 5239
[6]Organic Letters,2018,vol. 20,p. 2939 - 2943

5
[ 57772-50-6 ]
(Z)-N-(2-(but-2-en-1-yl)-6-methylphenyl)-4-methylbenzenesulfonamide [ No CAS ]

Reference： [1]Organic Letters,2006,vol. 8,p. 2257 - 2260

6
[ 57772-50-6 ]
(E)-N-(2-(but-2-en-1-yl)-6-methylphenyl)-4-methylbenzenesulfonamide [ No CAS ]

Reference： [1]Organic Letters,2006,vol. 8,p. 2257 - 2260

7
[ 57772-50-6 ]
[ 854524-28-0 ]

Reference： [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 2080 - 2092
[2]Journal of Medicinal Chemistry,2005,vol. 48,p. 1781 - 1795

8
[ 57772-50-6 ]
2-[4-(8-methyl-2-oxo-4H-benzo[d][1,3]oxazin-1-yl)piperidin-1-yl]-N-phenylacetamide [ No CAS ]