[ CAS No. 1398923-95-9 ] {[proInfo.proName]}

Name: 1398923-95-9|4-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol|95%
Brand: Ambeed
SKU: A180520
Price: 9.0 USD
Availability: InStock
Rating: 95 (30 reviews)

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

2D 3D

Structure of 1398923-95-9 * Storage: {[proInfo.prStorage]}

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 1398923-95-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1398923-95-9 ]

SDS Specification

Alternatived Products of [ 1398923-95-9 ]

Product Details of [ 1398923-95-9 ]

CAS No. :	1398923-95-9	MDL No. :	MFCD16994432
Formula :	C₁₂H₁₆BFO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GXQGRXFGHPKHTH-UHFFFAOYSA-N
M.W :	238.06	Pubchem ID :	56737712
Synonyms :

Calculated chemistry of [ 1398923-95-9 ]

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.9
TPSA :	38.69 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.157 mg/ml ; 0.00066 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.183 mg/ml ; 0.00077 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.71
Solubility :	0.0466 mg/ml ; 0.000196 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

Safety of [ 1398923-95-9 ]

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 [ 1398923-95-9 ]

* 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 [ 1398923-95-9 ]
Downstream synthetic route of [ 1398923-95-9 ]

[ 1398923-95-9 ] Synthesis Path-Upstream 1~2

1
[ 76-09-5 ]
[ 1150114-52-5 ]
[ 1398923-95-9 ]

Reference： [1] Patent: WO2012/120469, 2012, A1, . Location in patent: Page/Page column 54; 55

2
[ 73183-34-3 ]
[ 779331-49-6 ]
[ 1398923-95-9 ]

Reference： [1] Journal of the American Chemical Society, 2017, vol. 139, # 23, p. 7864 - 7871

[ 1398923-95-9 ] Synthesis Path-Downstream 1~22

1
[ 76-09-5 ]
[ 1150114-52-5 ]
[ 1398923-95-9 ]

Yield	Reaction Conditions	Operation in experiment
	In diethyl ether; at 20℃; for 17.0h;	(2-fluoro-5-hydroxyphenyl)boronic acid (850 mg, 5.452 mmol) and pinacol (612 mg, 5.179 mmol) were dissolved in Et20 (1 1 ml_). The reaction was stirred at room temperature for 17 hours. The reaction mixture was directly applied to a silica gel column. Purification with silica gel chromatography (3:1 hexanes/EtOAc) obtained the title compound as a clear oil which solidified to a waxy white solid upon standing under vacume. MS m/z 239.1 (M + H+) (Method M).

Reference： [1]Patent: WO2012/120469,2012,A1 .Location in patent: Page/Page column 54; 55

2
[ 1192-30-9 ]
[ 1398923-95-9 ]
[ 1398923-93-7 ]