[ CAS No. 101376-26-5 ] {[proInfo.proName]}

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Quality Control of [ 101376-26-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 101376-26-5 ]

SDS Specification

Alternatived Products of [ 101376-26-5 ]

Product Details of [ 101376-26-5 ]

CAS No. :	101376-26-5	MDL No. :	MFCD06799481
Formula :	C₁₂H₁₇NO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CPLXVETYMUMERG-GFCCVEGCSA-N
M.W :	207.27	Pubchem ID :	1514271
Synonyms :

Calculated chemistry of [ 101376-26-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.39
TPSA :	32.7 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	0.35
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	4.06 mg/ml ; 0.0196 mol/l
Class :	Very soluble
Log S (Ali) :	-1.04
Solubility :	19.0 mg/ml ; 0.0918 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.529 mg/ml ; 0.00255 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Safety of [ 101376-26-5 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 101376-26-5 ]

* 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 [ 101376-26-5 ]

[ 101376-26-5 ] Synthesis Path-Downstream 1~12

1
[ 100-44-7 ]
[ 101376-26-5 ]
[ 101376-22-1 ]

Reference： [1]Journal of Medicinal Chemistry,1986,vol. 29,p. 1288 - 1290

2
[ 106973-37-9 ]
[ 101376-26-5 ]

Yield	Reaction Conditions	Operation in experiment
86%		Intermediate 65(R)-(4-Benzylmorpholin-3-yl)methanol[0351][Chemical Formula 96]To a solution of intermediate 66 (12.6 g, 53.6 mmol) in tetrahydrofuran (200 mL) was added borane-tetrahydrofuran-complex (1.0 M, 348 mL). After stirring for 6 hours at room temperature, to the mixture was added methanol, and after heated to 80C, stirred for 2 hours. To the mixture were added saturated sodium bicarbonate water and ethyl acetate, and the aqueous layer was extracted with ethyl acetate. The organic layer was washed with water and brine, and then dried over sodium sulfate, and concentrated under reduced pressure. The obtained residue was purified with silica gel column (hexane/ethyl acetate = 90/10 to 10/90) to give the title compound (9.60 g, 46.0 mmol, 86%).MS (ESI+) 208 (IVT+l, 100%)

Reference： [1]Patent: WO2011/111875,2011,A1 .Location in patent: Page/Page column 90-91
[2]Journal of Medicinal Chemistry,2019,vol. 62,p. 8609 - 8630
[3]Journal of the Chemical Society. Perkin transactions I,1985,p. 2577 - 2580
[4]Helvetica Chimica Acta,2004,vol. 87,p. 90 - 105

3
[ 101376-26-5 ]
[ 681851-29-6 ]