[ CAS No. 128312-11-8 ] {[proInfo.proName]}

Name: 128312-11-8|3-(Methylthio)phenylboronic acid|98%
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SKU: A750657
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Quality Control of [ 128312-11-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 128312-11-8 ]

SDS Specification

Alternatived Products of [ 128312-11-8 ]

Product Details of [ 128312-11-8 ]

CAS No. :	128312-11-8	MDL No. :	MFCD01319105
Formula :	C₇H₉BO₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TYVPOLHSKGEXIH-UHFFFAOYSA-N
M.W :	168.02	Pubchem ID :	2734383
Synonyms :

Calculated chemistry of [ 128312-11-8 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.99
TPSA :	65.76 Å²

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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	0.09
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	-0.2
Consensus Log Po/w :	0.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	1.69 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (Ali) :	-2.32
Solubility :	0.799 mg/ml ; 0.00476 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	2.79 mg/ml ; 0.0166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Safety of [ 128312-11-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 128312-11-8 ]

* 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 [ 128312-11-8 ]
Downstream synthetic route of [ 128312-11-8 ]

[ 128312-11-8 ] Synthesis Path-Upstream 1~1

1
[ 121-43-7 ]
[ 128312-11-8 ]

Yield	Reaction Conditions	Operation in experiment
100%	With sodium hydroxide; iodine; magnesium In tetrahydrofuran	PREPARATION 101 3-Methylthiophenylboronic Acid A solution of 3-bromothioanisole (10.3 g, 50.9 mmol) in anhydrous tetrahydrofuran (15 ml) was added dropwise to a stirred mixture of magnesium turnings (1.86 g, 75 mmol) and a crystal of iodine under nitrogen. Once the reaction was initiated, the remainder of the solution was added at such a rate as to keep the reaction mixture under reflux. When the addition was complete, the mixture was stirred under reflux for a further 1 hour, allowed to cool to room temperature and then added to a solution of trimethyl borate (5.8 ml, 51 mmol) in anhydrous tetrahydrofuran (25 ml), whilst keeping the internal temperature at about -10° C. The reaction mixture was allowed to warm to about 0° C., stirred for 30 minutes and then quenched with 2M hydrochloric acid. The resulting mixture was extracted with ether, then the combined extracts extracted, in turn, with 2M aqueous sodium hydroxide solution. The combined aqueous extracts were acidified with concentrated hydrochloric acid and extracted with ether. The combined ether extracts were dried (MgSO₄) and evaporated under reduced pressure to provide the title compound (7.8 g, 100percent) as a white solid. δ(DMSO_d6): 2.45 (s,3H), 7.27 (m,2H), 7.54 (m,1H), 7.67 (s,1H), 8.05 (brs,2H),

Reference： [1] Patent: US6387931, 2002, B1,

[ 128312-11-8 ] Synthesis Path-Downstream 1~88

1
[ 128312-11-8 ]
[ 160775-51-9 ]
[ 160775-68-8 ]

Reference： [1]Tetrahedron Letters,1994,vol. 35,p. 7719 - 7722

2
[ 128312-11-8 ]
8-bromo-1-(2'-naphthyl)naphthalene [ No CAS ]
[ 374680-11-2 ]

Reference： [1]Journal of Organic Chemistry,2001,vol. 66,p. 7227 - 7230

3
[ 128312-11-8 ]
t-butyl 3(2-bromophenyl)propionate [ No CAS ]
3-(3'-methylsulfanyl-biphenyl-2-yl)-propionic acid <i>tert</i>-butyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 2583 - 2586

4
[ 128312-11-8 ]
[ 647853-43-8 ]
3'-methylsulfanyl-biphenyl-3-sulfonic acid (3-chloro-7-isobutylamino-1<i>H</i>-indazol-5-yl)-amide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 5663 - 5673

5
[ 114834-29-6 ]
[ 128312-11-8 ]
[ 884844-91-1 ]

Reference： [1]Journal of Fluorine Chemistry,2005,vol. 126,p. 996 - 1001

6
[ 62224-19-5 ]
[ 128312-11-8 ]
methyl 5-(3-(methylthio)phenyl)thiophene-2-carboxylate [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2006,vol. 128,p. 4176 - 4177

7
[ 108-86-1 ]
[ 128312-11-8 ]
[ 100-68-5 ]
[ 31477-46-0 ]
[ 10075-91-9 ]