[ CAS No. 103986-53-4 ] {[proInfo.proName]}

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Quality Control of [ 103986-53-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 103986-53-4 ]

SDS Specification

Alternatived Products of [ 103986-53-4 ]

Product Details of [ 103986-53-4 ]

CAS No. :	103986-53-4	MDL No. :	MFCD01632204
Formula :	C₁₁H₁₁BO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JHVQEUGNYSVSDH-UHFFFAOYSA-N
M.W :	186.02	Pubchem ID :	2773511
Synonyms :

Calculated chemistry of [ 103986-53-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.74
TPSA :	40.46 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.189 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.217 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.35
Solubility :	0.0827 mg/ml ; 0.000445 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Safety of [ 103986-53-4 ]

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 [ 103986-53-4 ]

* 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 [ 103986-53-4 ]

[ 103986-53-4 ] Synthesis Path-Downstream 1~4

1
[ 109179-31-9 ]
[ 103986-53-4 ]
C₁₉H₁₆O [ No CAS ]
C₁₉H₁₆O [ No CAS ]

Reference： [1]Organic Letters,2010,vol. 12,p. 5546 - 5549

2
[ 103986-53-4 ]
[ 175205-81-9 ]
2-[(5-methylnaphthalen-1-yl)-4-trifluoromethyl] pyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
94.6%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; at 80℃; for 24h;Inert atmosphere;	A mixture of 4-methyl-naphthalene-1-boronic acid (5.00 g,26.8 mmol), <strong>[175205-81-9]2-bromo-4-(trifluoromethyl)pyridine</strong> (6.68 g,29.5 mmol), tetrakis(triphenylphosphine)palladium (0.31 g,0.26 mmol, 1 molpercent), potassium carbonate (75 ml, 2Maqueous solution), and tetrahydrofuran (150 mL) washeaded under a nitrogen atmosphere at 80 C for 24 h.This reaction is the Suzuki coupling reaction. After thereaction, the mixture was cooled to room temperatureand the flask was left in an ice bath for 2 h. The compoundwas extracted by liquid?liquid separation (water anddichloromethane). The compound was purified by a celitesilicagel filter (solvent: toluene) and column chromatographyon silica gel (eluent: hexane/ethyl acetate, 15:1).Yield: 94.6percent (7.306 g); 1H NMR (CDCl3, 500 MHz):H (ppm) 8.52 (d, 1H), 8.38 (d, 1H), 8.33 (d, 1H), 8.18(d, 1H), 8.06 (s, 1H), 7.54 (s, 1H), 7.52 (d, 1H), 7.15(d, 1H), 7.09 (s, 1H), 2.26 (s, 1H).

Reference： [1]Journal of Nanoscience and Nanotechnology,2016,vol. 16,p. 8486 - 8491

3
[ 109179-31-9 ]
[ 103986-53-4 ]
3-methyl-2-(4-methylnaphthalen-1-yl)benzaldehyde [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2018,vol. 57,p. 3661 - 3665
Angew. Chem.,2018,vol. 130,p. 3723 - 3727,5

4
[ 109179-31-9 ]
[ 103986-53-4 ]
(R)-3-methyl-2-(4-methylnaphthalen-1-yl)benzaldehyde [ No CAS ]
3-methyl-2-(4-methylnaphthalen-1-yl)benzaldehyde [ No CAS ]
3-methyl-2-(4-methyl-2-((triisopropylsilyl)ethynyl)naphthalen-1-yl)benzaldehyde [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2018,vol. 57,p. 3661 - 3665
Angew. Chem.,2018,vol. 130,p. 3723 - 3727,5

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