[ CAS No. 15026-17-2 ] {[proInfo.proName]}

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2D 3D

Structure of 15026-17-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 15026-17-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 15026-17-2 ]

SDS Specification

Alternatived Products of [ 15026-17-2 ]

Product Details of [ 15026-17-2 ]

CAS No. :	15026-17-2	MDL No. :	MFCD00273441
Formula :	C₈H₁₄O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PCOCFIOYWNCGBM-UHFFFAOYSA-N
M.W :	174.19	Pubchem ID :	4139107
Synonyms :		Chemical Name :	4-(tert-Butoxy)-4-oxobutanoic acid

Calculated chemistry of [ 15026-17-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.66
TPSA :	63.6 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	0.7
Consensus Log Po/w :	1.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.92
Solubility :	20.8 mg/ml ; 0.119 mol/l
Class :	Very soluble
Log S (Ali) :	-1.44
Solubility :	6.37 mg/ml ; 0.0366 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.96
Solubility :	19.1 mg/ml ; 0.11 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Safety of [ 15026-17-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 15026-17-2 ]

* 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 [ 15026-17-2 ]
Downstream synthetic route of [ 15026-17-2 ]

[ 15026-17-2 ] Synthesis Path-Upstream 1~1

1
[ 15026-17-2 ]
[ 59854-12-5 ]

Yield	Reaction Conditions	Operation in experiment
100%	With dimethylsulfide borane complex In tetrahydrofuran at 0 - 20℃; for 24 h; Inert atmosphere	BH₃.Me₂S (2.0 M in THF, 6.6 mL, 13.1 mmol) was added dropwise to a solution of carboxylic acid 8 (2.12 g, 12.2 mmol) in dry THF (20 mL) cooled to 0° C. The solution was allowed to warm to room temperature and stirred for 24 h. EtOAc (100 mL) was added and the organic layer separated and washed with water (70 mL) and brine (70 mL), dried over MgSO₄, filtered and the solvent removed under reduced pressure to give tert-butyl 4-hydroxybutanoate 9 (1.92 g, 12.2 mmol, quant.), which was used without any further purification as a pale yellow oil

Reference： [1] Tetrahedron, 2014, vol. 70, # 44, p. 8343 - 8347
[2] Bioconjugate Chemistry, 2010, vol. 21, # 5, p. 979 - 987
[3] Beilstein Journal of Organic Chemistry, 2017, vol. 13, p. 2428 - 2441
[4] Journal of Organic Chemistry, 2003, vol. 68, # 17, p. 6679 - 6684
[5] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 18, p. 4004 - 4009
[6] Patent: WO2010/124046, 2010, A1, . Location in patent: Page/Page column 28
[7] European Journal of Organic Chemistry, 2012, # 17, p. 3270 - 3277

[ 15026-17-2 ] Synthesis Path-Downstream 1~3

1
[ 15026-17-2 ]
[ 15861-23-1 ]
tert-butyl 4-(5-cyanoindolin-1-yl)-4-oxobutanoate [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 6013 - 6018

2
[ 15026-17-2 ]
[ 15861-23-1 ]
C₁₇H₂₃N₃O₄ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 6013 - 6018

3
[ 15026-17-2 ]
[ 1121057-75-7 ]
tert-butyl 4-oxo-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydropyridin-1(2H)-yl)butanoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
1.84 g	With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 0 - 35℃; for 72h;	G) tert-Butyl 4-oxo-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydropyridin-1(2H)-yl)butanoate HATU (3.68 g) was added to a mixture of <strong>[1121057-75-7]4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine hydrochloride</strong> (1.98 g), 4-tert-butoxy-4-oxobutanoic acid (1.686 g), N,N-diisopropylethylamine (3.38 mL), and DMF (20 mL) at 0 C, and the obtained mixture was stirred at room temperature for 3 days. To the reaction mixture, water was added, followed by extraction with ethyl acetate. The extract was washed with brine and dried over anhydrous magnesium sulfate, and then, the solvent was distilled off under reduced pressure. The residue was purified by silica gel column chromatography (NH, ethyl acetate/hexane) to obtain the title compound (1.84 g). MS: [M+H]+ 366.3.

Reference： [1]Patent: US2015/225354,2015,A1 .Location in patent: Paragraph 0609; 0610

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Technical Information

? Acyl Group Substitution ? Appel Reaction ? Arndt-Eistert Homologation ? Bouveault-Blanc Reduction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chugaev Reaction ? Complex Metal Hydride Reductions ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Ester Cleavage ? Heat of Combustion ? Hunsdiecker-Borodin Reaction ? Hydride Reductions ? Jones Oxidation ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Passerini Reaction ? Preparation of Alcohols ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Alcohols ? Reactions of Amines ? Reactions of Carboxylic Acids ? Reactions with Organometallic Reagents ? Ritter Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Swern Oxidation ? Ugi Reaction

Historical Records

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[ CAS No. 15026-17-2 ] {[proInfo.proName]}

Quality Control of [ 15026-17-2 ]

Related Doc. of [ 15026-17-2 ]

Product Details of [ 15026-17-2 ]

Calculated chemistry of [ 15026-17-2 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 15026-17-2 ]

Application In Synthesis of [ 15026-17-2 ]

[ 15026-17-2 ] Synthesis Path-Upstream 1~1

[ 15026-17-2 ] Synthesis Path-Downstream 1~3

Technical Information

Similar Product of [ 15026-17-2 ]

Related Functional Groups of [ 15026-17-2 ]

Aliphatic Chain Hydrocarbons

Esters

Carboxylic Acids

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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Similar Product of
[ 15026-17-2 ]

Related Functional Groups of
[ 15026-17-2 ]