[ CAS No. 168618-42-6 ] {[proInfo.proName]}

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2D 3D

Structure of 168618-42-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 168618-42-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 168618-42-6 ]

SDS Specification

Alternatived Products of [ 168618-42-6 ]

Product Details of [ 168618-42-6 ]

CAS No. :	168618-42-6	MDL No. :	MFCD01318165
Formula :	C₇H₉BO₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QXBWTYBCNFKURT-UHFFFAOYSA-N
M.W :	168.02	Pubchem ID :	2773543
Synonyms :

Calculated chemistry of [ 168618-42-6 ] Expand+

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 ?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) :	-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 :	2.04

Safety of [ 168618-42-6 ]

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 [ 168618-42-6 ]

* 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 [ 168618-42-6 ]

[ 168618-42-6 ] Synthesis Path-Downstream 1~1

1
[ 1123-63-3 ]
[ 168618-42-6 ]
2,6-dimethyl-2'-(methylthio)-[1,1'-biphenyl]-4-ol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
89%	With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In ethanol; at 75℃;Inert atmosphere;	General procedure: In 25 mL round bottom flask equipped with reflux condenser, 0.0004 mol of 4-chloro-3,5-dimethylphenol mixed with appropriate quantity of arylboronic acid (1-6) and 0.05 g of Pd(PPh3)4 were added into the flask containing 20 mL of absolute ethanol under inert atmospheric condition (N2) gas. The mixture was stirred and heated and 5 mL of solution (5% Na2CO3) were added into the flask.The reaction mixture was stirred and heated at 75 C for 5-6 h then followed by TLC and monitor reactions using (n-hexane and ethyl acetate) in 2:3 ratio v/v. The mixture was filtrated off to remove the inorganic salt and the residue of pallidum catalyst, washed by cooled ethanol and the solvent was removed and decanted by cooled ether (Scheme-I).

Reference： [1]Asian Journal of Chemistry,2019,vol. 31,p. 2955 - 2958

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Isomers

Technical Information

? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Friedel-Crafts Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Nucleophilicity of Sulfur Compounds ? Oxidation States of Sulfur Compounds ? Preparation of Alkylbenzene ? Reactions of Benzene and Substituted Benzenes ? Vilsmeier-Haack Reaction

Historical Records

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[ 168618-42-6 ]

Organoboron

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[ CAS No. 168618-42-6 ] {[proInfo.proName]}

Quality Control of [ 168618-42-6 ]

Related Doc. of [ 168618-42-6 ]

Product Details of [ 168618-42-6 ]

Calculated chemistry of [ 168618-42-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 168618-42-6 ]

Application In Synthesis of [ 168618-42-6 ]

[ 168618-42-6 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 168618-42-6 ]

Organoboron

Aryls

Sulfides

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 168618-42-6 ]