[ CAS No. 274693-53-7 ] {[proInfo.proName]}

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2D 3D

Structure of 274693-53-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 274693-53-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 274693-53-7 ]

SDS Specification

Alternatived Products of [ 274693-53-7 ]

Product Details of [ 274693-53-7 ]

CAS No. :	274693-53-7	MDL No. :	MFCD21362984
Formula :	C₁₆H₂₁NO₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VPICQZQITAJOQA-ZOBORPQBSA-N
M.W :	307.34	Pubchem ID :	12096654
Synonyms :

Calculated chemistry of [ 274693-53-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	78.29
TPSA :	77.02 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	1.06 mg/ml ; 0.00346 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.848 mg/ml ; 0.00276 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.356 mg/ml ; 0.00116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.4

Safety of [ 274693-53-7 ]

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 [ 274693-53-7 ]

* 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 [ 274693-53-7 ]

[ 274693-53-7 ] Synthesis Path-Downstream 1~1

1
[ 274693-53-7 ]
[ 40299-87-4 ]
benzyl ((3aS,4R,6S,6aR)-2,2-dimethyl-6-(2-morpholino-2-oxoethoxy)tetrahydro-4H-cyclopenta[d][1,3]dioxol-4-yl)carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		A flask is charged with sodium hydride (60%, 4.29 g), DMF (90 mL) and cooled to -30C. Then, benzyl ((3aS,4R,6S,6aR)-6-hydroxy-2,2- dimethyltetrahydro-4H-cyclopenta[d][1 ,3]dioxol-4-yl)carbamate (30 g) is added to the reaction mixture at the same temperature over a period of 25 minutes and mixture is stirred at -30C for 1 hour. Then 2-bromo-1 -morpholinoethan-1 -one (24.36 g) is added to the reaction mixture at -30C over a period of 20 minutes and temperature is raised to room temperature. The mixture is stirred at RT for 1 hour. The progress of the reaction is monitored by TLC and after completion, the reaction mixture is quenched with ice cold water followed by extraction with ethyl acetate. The organic layer is separated and subjected to distillation to afford the title compound

Reference： [1]Patent: WO2016/1851,2016,A1 .Location in patent: Page/Page column 23

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Technical Information

? Acyl Group Substitution ? Appel Reaction ? Bouveault-Blanc Reduction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chan-Lam Coupling Reaction ? Chugaev Reaction ? Complex Metal Hydride Reductions ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Ester Cleavage ? Hydride Reductions ? Jones Oxidation ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Mannich Reaction ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Petasis Reaction ? Preparation of Alcohols ? Preparation of Amines ? Reactions of Alcohols ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions with Organometallic Reagents ? Ritter Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Swern Oxidation ? Ugi Reaction

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Amides

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[ CAS No. 274693-53-7 ] {[proInfo.proName]}

Quality Control of [ 274693-53-7 ]

Related Doc. of [ 274693-53-7 ]

Product Details of [ 274693-53-7 ]

Calculated chemistry of [ 274693-53-7 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 274693-53-7 ]

Application In Synthesis of [ 274693-53-7 ]

[ 274693-53-7 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 274693-53-7 ]

Aryls

Alcohols

Amides

Amines

Related Parent Nucleus of [ 274693-53-7 ]

Aliphatic Heterocycles

Other Aliphatic Heterocycles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 274693-53-7 ]

Related Parent Nucleus of
[ 274693-53-7 ]