158937-25-8|(4'-(Pentyloxy)-[1,1'-biphenyl]-4-yl)boronic acid| Ambeed

Structure of 158937-25-8

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Quality Control of [ 158937-25-8 ] Purity: 95% SDS Specification

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Product Details of [ 158937-25-8 ]

CAS No. :	158937-25-8
Formula :	C₁₇H₂₁BO₃
M.W :	284.16
SMILES Code :	CCCCCOC1=CC=C(C=C1)C1=CC=C(C=C1)B(O)O
MDL No. :	MFCD07644475
InChI Key :	DBDYXLZXTNHAFI-UHFFFAOYSA-N
Pubchem ID :	11358071

Safety of [ 158937-25-8 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 158937-25-8 ] Show Less

Physicochemical Properties

Num. heavy atoms	21
Num. arom. heavy atoms	12
Fraction Csp3	0.29
Num. rotatable bonds	7
Num. H-bond acceptors	3.0
Num. H-bond donors	2.0
Molar Refractivity	87.42
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	49.69 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	0.0
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	4.22
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.6
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	2.55
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	2.4
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.35

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-4.22
Solubility	0.0171 mg/ml ; 0.0000601 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-4.97
Solubility	0.00302 mg/ml ; 0.0000106 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-5.55
Solubility	0.000805 mg/ml ; 0.00000283 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	Yes
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.04 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	1.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	2.44

Application In Synthesis of [ 158937-25-8 ]

* 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.

Downstream synthetic route of [ 158937-25-8 ]

[ 158937-25-8 ] Synthesis Path-Downstream 1~28

1
[ 158937-25-8 ]
[ 623-00-7 ]
4-n-pentyloxy-4''-cyano-p-terphenyl [ No CAS ]

References: [1]Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals,2000,vol. 339,p. 145 - 158.

2
[ 63619-51-2 ]
[ 158937-25-8 ]

Yield	Reaction Conditions	Operation in experiment
94.4%		General procedure: n-BuLi (2.5 M, 7.4 mL, 18 mmol) was added dropwise to a solution of compound 14c (4.5 g, 13 mmol) in MTBE (50 mL) at -20 C under nitrogen atmosphere. After stirring for 2 h, the reaction mixture was cooled to -60 C and was added THF (6 mL). Then, a solution of (i-PrO)3B (6.1 mL, 26 mmol) in MTBE (8 mL) was added dropwise to the resulting mixture and was stirred for 1 h. The reaction mixture was allowed to warm to room temperature, stirred overnight and treated with 2 M HCl (50 mL) for 10 min. The organic layer was separated and the solvent was evaporated under reduced pressure. The residue was added hexane (40 mL) and stirred for 10 min. After filtration, the filter cake was washed by hexane-MTBE (8: 1) to give 15c (3.7 g, yield 91.4%) as white solid.

References: [1]European Journal of Medicinal Chemistry,2012,vol. 50,p. 196 - 208.
[2]Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals,2000,vol. 339,p. 145 - 158.

3
[ 110-53-2 ]
[ 158937-25-8 ]

References: [1]Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals,2000,vol. 339,p. 145 - 158.
[2]European Journal of Medicinal Chemistry,2012,vol. 50,p. 196 - 208.
[3]Patent: CN109574811,2019,A .

4
[ 148-86-7 ]
[ 158937-25-8 ]

References: [1]Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals,2000,vol. 339,p. 145 - 158.

5
[ 92-69-3 ]
[ 158937-25-8 ]

References: [1]Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals,2000,vol. 339,p. 145 - 158.

6
[ 29558-77-8 ]
[ 158937-25-8 ]

7
[ 84244-98-4 ]
[ 158937-25-8 ]

References: [1]Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals,2000,vol. 339,p. 145 - 158.

8
[ 158937-25-8 ]
[ 619-58-9 ]
[ 158938-08-0 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; water; toluene; for 18h;Heating / reflux;	25 g (0,088 mol) 4'-n-Pentoxy[1,1']biphenyl-4-boronsaeure und 21,8 g (0,088 mol) 4-lodbenzoesaeure werden unter Inertgasatmosphaere in einer Mischung aus 270 ml Ethanol, 750 ml Toluol und 132 ml einer 2M Sodaloesung suspendiert, mit 5,08 g (4,4 mmol) Tetrakis(triphenylphosphin)palladium versetzt und im Anschluss daran 18 Stunden unter Rueckfluss erhitzt. Die grau-braune Mischung wird abgekuehlt, angesaeuert und mit Ethylacetat extrahiert. Die organische Phase wird mit Wasser und gesaettigter Kochsalzloesung gewaschen, getrocknet (Natriumsulfat) und ueber Celite filtriert. Nach Entfernen der Loesungsmittel erhaelt man 1,2 g eines Feststoffes, der nach HPLC-Analyse (Vergleich mit Referenzsubstanz) jedoch keinerlei 4"-n-Pentoxy[1,1':4',1"]terphenyl-4-carbonsaeure enthaelt. Eine Bildung von 4-n-Pentoxy[1,1':4',1"]terphenyl-4-carbonsaeure hat auf dem in WO 94/25050 angegebenen Syntheseweg offensichtlich nicht stattgefunden.

References: [1]Patent: EP1156997,2004,B1 .Location in patent: Page 3; 12.

9
[ 158937-25-8 ]
[ 63995-70-0 ]
[ 7440-05-3 ]
[ 532-27-4 ]
2-(4'-n-pentoxy[1,1']biphenyl-4-yl)-acetophenone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate; In water; ethylene glycol;	Example 1 15.5 g of 2-chloroacetophenone, 31.3 g of 4'-n-pentoxybiphenyl-4-boronic acid, 7.5 g of sodium carbonate and a mixture of 44 mg of palladium as a 22% strength aqueous chloride solution, 1 ml of water and 720 mg of a 0.6M aqueous TPPTS solution together with 120 ml of ethylene glycol and 16 ml of water are placed under nitrogen in a reaction vessel and heated to boiling for 4 hours. After cooling to room temperature, 150 ml of water are added, the mixture is stirred vigorously for another 20 minutes and the solid which remains is filtered off. Crystallization of the residue from acetone and drying at 50 C. under reduced pressure gives 32 g (89%) of 2-(4'-n-pentoxy[1,1']biphenyl-4-yl)-acetophenone having a melting point of 86 C.

References: [1]Patent: US2001/20104,2001,A1 .

Yield	Reaction Conditions	Operation in experiment
		Part B 4-(4-n-Pentyloxyphenyl)phenylboronic acid To a stirred suspension of 1.0 grams of Compound (b) in 20 mL anhydrous tetrahydrofuran at -78 C. under a nitrogen atmosphere was added 1.32 mL of n-butyl lithium 2.5 M in hexanes. After 15 minutes 0.760 mL of tri-isopropyl borate was added and the stirring continued at -78 C. for 15 minutes and then at 25 C. for 40 minutes. The mixture is acidified and partitioned between ether and water to obtain the boronic acid compound (c) in the reaction mixture. The compound was recovered by washing with water and brine and drying to obtain 750 mg of 4-(4-n-pentyloxyphenyl) phenylboronic acid as white solid with following 1 H NMR. 1 H NMR (400 MHz, DMSO-d6) delta 0.89 (t, J=7.2 Hz, 3H), 1.38 (m, 4H), 1.72 (m, 2H), 3.99 (t, J=6.5 Hz, 2H) 6.99 (d, J=8.8 Hz, 2H), 7.57 (d, J=8.2 Hz, 2H), 7.60 (d, J=8.8 Hz, 2H), 7.83 (d, J=8.2 Hz, 2H)
		Part B: 4-(4-n-Pentyloxyphenyl)phenylboronic acid To a stirred suspension of 1.0 grams of Compound (b) in 20 mL anhydrous tetrahydrofuran at -78 C. under a nitrogen atmosphere was added 1.32 mL of 2.5M n-butyl lithium in hexanes. After 15 minutes 0.760 mL of tri-isopropyl borate was added and the stirring continued at -78 C. for 15 minutes and then at 25 C. for 40 minutes. The mixture was acidified and partitioned between ether and water to obtain the boronic acid compound (c) in the reaction mixture. The compound was recovered by washing with water and brine and drying to obtain 750 mg of 4-(4-n-pentyloxyphenyl) phenylboronic acid as whim solid with the following 1 H NMR. 1 H NMR (400 MHz, DMSO-d6) delta0.89 (t, J=7.2 Hz, 3H), 1.38 (m, 4H), 1.72 (m, 2H), 3.99 (t, J=6.5 Hz, 2H), 6.99 (d, J=8.8 Hz, 2H), 7.57 (d, J=8.2 Hz, 2H), 7.60 (d, J=8.8 Hz, 2H), 7.83 (d, J=8.2 Hz, 2H).
		Part B: 4-(4-n-Pentyloxyphenyl)phenylboronic acid. To a stirred suspension of 1.0 grams of Compound (b) in 20 mL anhydrous tetrahydrofuran at -78 C. under a nitrogen atmosphere was added 1.32 mL of 2.5M n-butyl lithium in hexanes. After 15 minutes 0.760 mL of tri-isopropyl borate was added and the stirring continued at -78 C. for 15 minutes and then at 25 C. for 40 minutes. The mixture was acidified and partitioned between ether and water to obtain the boronic acid compound (c) in the reaction mixture. The compound was recovered by washing with water and brine and drying to obtain 750 mg of 4-(4-n-pentyloxyphenyl) phenylboronic acid as white solid with the following 1 H NMR. 1 H NMR (400 MHz, DMSO-d6) delta 0.89 (t, J=7.2 Hz, 3H), 1.38 (m, 4H), 1.72 (m, 2H), 3.99 (t, J=6.5 Hz, 2H) 6.99 (d, J=8.8 Hz, 2H), 7.57 (d, J=8.2 Hz, 2H), 7.60 (d, J=8.8 Hz, 2H), 7.83 (d, J=8.2 Hz, 2H)

		Part B 4-(4-n-Pentyloxyphenyl)phenylboronic acid To a stirred suspension of 1.0 grams of Compound (b) in 20 mL anhydrous tetrahydrofuran at -78 C. under a nitrogen atmosphere was added 1.32 mL of 2.5M n-butyl lithium in hexanes. After 15 minutes 0.760 mL of tri-isopropyl borate was added and the stirring continued at -78 C. for 15 minutes and then at 25 C. for 40 minutes. The mixture was acidified and partitioned between ether and water to obtain the boronic acid compound (c) in the reaction mixture. The compound was recovered by washing with water and brine and drying to obtain 750 mg of 4-(4-n-pentyloxyphenyl)phenylboronic acid as white solid with the following 1 H NMR. 1 H NMR (400 MHz, DMSO-d6) delta 0.89 (t, J=7.2 Hz, 3H), 1.38 (m, 4H), 1.72 (m, 2H), 3.99 (t, J=6.5 Hz, 2H), 6.99 (d, J=8.8 Hz, 2H), 7.57 (d, J=8.2 Hz, 2H), 7.60 (d, J=8.8 Hz, 2H), 7.83 (d, J=8.2 Hz, 2H).
		Part B: 4-(4-n-Pentyloxyphenyl)phenylboronic acid. To a stirred suspension of 1.0 grams of Compound (b) in 20mL anhydrous tetrahydrofuran at -78 C. under a nitrogen atmosphere was added 1.32 mL of n-butyl lithium 2.5M in hexanes. After 15 minutes 0.760 mL of tri-isopropyl borate was added and the stirring continued at -78 C. for 15 minutes and then at 25 C. for 40 minutes. The mixture is acidified and partitioned between ether and water to obtain the boronic acid compound (c) in the reaction mixture. The compound was recovered by washing with water and brine and drying to obtain 750 mg of 4-(4-n-pentyloxyphenyl)phenylboronic acid as white solid with following 1H NMR. 1H NMR (400 MHz, DMSO-d6) delta 0.89 (t, J=7.2 Hz, 3H), 1.38 (m, 4H), 1.72 (m, 2H), 3.99 (t, J=6.5 Hz, 2H) 6.99 (d, J=8.8 Hz, 2H), 7.57 (d, J=8.2 Hz, 2H), 7.60 (d, J=8.8 Hz, 2H), 7.83 (d, J=8.2 Hz, 2H)

11
[ 5419-55-6 ]
[ 63619-51-2 ]
[ 158937-25-8 ]

Yield	Reaction Conditions	Operation in experiment
91%		31,9 g (0,1 mol) 4-Brom-4'-n-pentoxy[1,1']biphenyl werden unter Stickstoffatmosphaere in 640 ml Tetrahydrofuran geloest, auf -78C gekuehlt und innerhalb von 2 Stunden tropfenweise mit 67 ml (0,11 mol) einer 15%igen Loesung von n-Butyilithium in Hexan versetzt. Dabei wird die Innentemperatur in einem Bereich von -78C bis -65C gehalten. Nach beendeter Zugabe wird die dicke, milchige Suspension weitere 15 Minuten bei -78C geruehrt und im Anschluss daran mit 25,5 ml (0,11 mol) Triisopropylborat innerhalb 15 Minuten bei -78C tropfenweise versetzt. Nach beendeter Boratzugabe erhaelt man eine klare Loesung, welche 15 Minuten bei -78C nachgeruehrt wird. Im Anschluss daran wird das Kaeltebad entfernt und nach 40 Minuten die Loesung mit 100 ml 2N Salzsaeure auf pH 2 gestellt. Die Phasen werden getrennt, die organische Phase mit Wasser und gesaettigter Kochsalzloesung gewaschen und im Anschluss daran werden die Loesungsmittel unter Zusatz von 200 ml Wasser destillativ entfernt. Der ausgefallene Feststoff wird abfiltriert und getrocknet. Man erhaelt 25,8 g (91 %) 4'-n-Pentoxy[1,1']biphenyl-4-boronsaeure vom Schmelzpunkt 148-150C.
	With n-butyllithium; In tetrahydrofuran;	Step 2; 4-(4-n-Pentoxyphenyl)phenylboronic acid To a stirred suspension of 4-(4-n-pentoxyphenyl)bromobenzene (1.0 g, 3.13 mmol) in anhydrous tetrahydrofuran (20 ml) at -78 C. under a nitrogen atmosphere was added n-butyllithium in hexanes (2.5M, 1.32 ml, 3.30 mmol). After a period of 15 min, triisopropylborate (760 mul, 3.30 mmol) was added. Stirring at -78 C. was continued for 15 min and then at 25 C. for 40 min. The mixture was acidified with 0.5N HCl (20 mL) and then partitioned between ether (50 ml) and water (40 ml). The organic phase was washed with water (3*) and brine and dried with magnesium sulfate. The solvent was removed in vacuo to give 4-(4-n-pentoxyphenyl)phenylboronic acid (750 mg) as a white solid: 1 H NMR (400 MHZ, DMSO-d6) delta 0.89 (t, 3, J=7.2 Hz), 1.38 (m, 4), 1.72 (m, 2), 3.99 (t, 2, J=6.5 Hz), 6.99 (d, 2, J=8.8 Hz), 7.57 (d, 2, J=8.2 Hz), 7.60 (d, 2, J=8.8 Hz), 7.83 (d, 2, J=8.2 Hz).

References: [1]Patent: EP1156997,2004,B1 .Location in patent: Page 12.
[2]Patent: US5516756,1996,A .

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 5 STR18 Part A: 4-(n-Pentoxyphenyl)-4'-pentafluorophenoxy-carbonylbiphenyl Step 1: 4-(4-n-Pentoxyphenyl)phenylboronic acid To a stirred suspension of 4-(4-n-pentoxyphenyl)bromobenzene (1.0 g, 3.13 mmol) in anhydrous tetrahydrofuran (20 ml) at -78 C. under a nitrogen atmosphere was added n-butyllithium in hexanes (2.5M, 1.32 ml, 3.30 mmol). After a period of 15 rain, triisopropylborate (760 mul, 3.30 mmol) was added. Stirring at -78 C. was continued for 15 min and then at 25 C. for 40 min. The mixture was acidified with 0.5N HCl (20 mL) and then partitioned between ether (50 ml) and water (40 ml). The organic phase was washed with water (3*) and brine and dried with magnesium sulfate. The solvent was removed in vacuo to give 4-(4-n-pentoxyphenyl)phenylboronic acid (750 mg) as a solid: 1 H NMR (400 MHz, DMSO-d6) delta0.89 (t, 3H, J=7.2 Hz), 1.38 (m, 4H), 1.72 (m, 2H), 3.99 (t, 2H, 1-6.5Hz), 6.99 (d, 2H, J=8.8 Hz), 7.57 (d, 2H, J=8.2 Hz), 7.60 (d, 2H, J=8.8 Hz), 7.83 (d, 2H, J=8.2 Hz).

13
[ 158937-25-8 ]
C₃₉H₅₀N₄O₇ [ No CAS ]