[ CAS No. 905300-76-7 ] {[proInfo.proName]}

Name: 905300-76-7|2-[(Boc-amino)methyl]phenylboronic Acid Pinacol Ester|97%
Brand: Ambeed
SKU: A574374
Price: 201.0 USD
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Quality Control of [ 905300-76-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 905300-76-7 ]

SDS Specification

Alternatived Products of [ 905300-76-7 ]

Product Details of [ 905300-76-7 ]

CAS No. :	905300-76-7	MDL No. :	MFCD07371552
Formula :	C₁₈H₂₈BNO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SUTPCHZGPJIFEN-UHFFFAOYSA-N
M.W :	333.23	Pubchem ID :	56776828
Synonyms :

Calculated chemistry of [ 905300-76-7 ]

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.61
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	96.43
TPSA :	56.79 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.84
Solubility :	0.0478 mg/ml ; 0.000143 mol/l
Class :	Soluble
Log S (Ali) :	-4.28
Solubility :	0.0174 mg/ml ; 0.0000522 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.32
Solubility :	0.00158 mg/ml ; 0.00000474 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.41

Safety of [ 905300-76-7 ]

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 [ 905300-76-7 ]

* 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 [ 905300-76-7 ]

[ 905300-76-7 ] Synthesis Path-Downstream 1~23

1
[ 24424-99-5 ]
[ 905300-76-7 ]

Reference： [1]Patent: WO2013/62945,2013,A1
[2]Patent: WO2018/172250,2018,A1

2
[ 3959-05-5 ]
[ 905300-76-7 ]

Reference： [1]Patent: WO2013/62945,2013,A1
[2]Patent: WO2018/172250,2018,A1

3
[ 73183-34-3 ]
[ 162356-90-3 ]
[ 905300-76-7 ]

Yield	Reaction Conditions	Operation in experiment
52%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 100.0℃; for 15.0h;Inert atmosphere;	To a solution of tert-butyl (2-bromobenzyl)carbamate, 2.08 g (7.3 mmol), in 25 mL of 1,4- dioxane were added 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(1,3,2-dioxaborolane), 3.75 g (14.5 mmol), potassium acetate, 1.43 g (14.5 mmol), and 1,1 '- bis(diphenylphosphino)ferrocenepalladiumdichloride, 0.59 g (0.7 mmol). The resulting mixture was stirred at 100C for 15 hours under nitrogen atmosphere. After cooling to room temperature, the solvent was removed in vacuo and the residue was diluted with water. The resulting mixture was extracted with ethyl acetate and the combined organic layers were concentrated in vacuo. The residue was purified by silica gel column chromatography (petroleum ethenethyl acetate = 7:3) to give 1.26 g (52%) of the product as a light yellow oil. MS (ESIpos): m/z = 334 [M+H]+. LC-MS [Method 4, Water (0.1 %HCOOH)-Acetonitrile, 10%B]: Rt = 1.35 min.
43.96%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In N,N-dimethyl-formamide; at 80.0℃;Inert atmosphere;	To a solution of compound TA-P-2 (7 g, 27.3 mmol) and bis(pinacolato)diboron (6.95 g, 27.3 mmol) in DMF (100 mL) was added AcOK (5.35 g, 54.6 mmol) and Pd(dppf)CI2(2 g,2.73 mmol) under nitrogen atmosphere protection. The mixture was stirred at 80 C overnight. Then the mixture was dissolved in H20 (1000 mL), extracted with EtOAc (200 mL x 2). The combined organic phase was dried over Na2S04 and condensed. The residue was purified by flash chromatography (petroleum ether/EtOAc = 5:1 ) to give compound TA-P-3(4 g, 43.96%) as white solid.

Reference： [1]Patent: WO2018/172250,2018,A1 .Location in patent: Page/Page column 367-368
[2]Patent: WO2013/62945,2013,A1 .Location in patent: Page/Page column 132

4
[ 905300-76-7 ]
1-((1H-pyrrolo[2,3-b]pyridin-4-yl)methyl)-3-(2-(thiazol-4-yl)benzyl)thiourea hydrochloride [ No CAS ]