[ CAS No. 155884-01-8 ] {[proInfo.proName]}

Name: 155884-01-8|(2-(1H-Tetrazol-5-yl)phenyl)boronic acid|97%
Brand: Ambeed
SKU: A100009
Price: 16.0 USD
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Quality Control of [ 155884-01-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 155884-01-8 ]

Product Details of [ 155884-01-8 ]

CAS No. :	155884-01-8	MDL No. :	MFCD06796325
Formula :	C₇H₇BN₄O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GVRXWYFECKHTSJ-UHFFFAOYSA-N
M.W :	189.97	Pubchem ID :	11171482
Synonyms :

Calculated chemistry of [ 155884-01-8 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	49.44
TPSA :	94.92 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) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.11
Log Po/w (WLOGP) :	-1.45
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	-1.03
Consensus Log Po/w :	-0.53

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	5.52 mg/ml ; 0.0291 mol/l
Class :	Very soluble
Log S (Ali) :	-1.66
Solubility :	4.17 mg/ml ; 0.0219 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.9
Solubility :	2.39 mg/ml ; 0.0126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Safety of [ 155884-01-8 ]

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 155884-01-8 ]

* 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 [ 155884-01-8 ]

[ 155884-01-8 ] Synthesis Path-Downstream 1~12

1
[ 155884-01-8 ]
[ 867022-57-9 ]
[ 137862-53-4 ]

Yield	Reaction Conditions	Operation in experiment
68%	Stage #1: 2-(tetrazol-5'-yl)phenylboronic acid; (S)-2-[(4-bromo-benzyl)-pentanoyl-amino]-3-methyl-butyric acid With sodium hydroxide In water at 70℃; for 2h; Stage #2: With acetic acid In water	7.6 (6) A mixture made up of 0.1 g (0.24 mmol) of N-(4- iodobenzyl) -N-valeryl-L-valine, 0.055 g (0.29 mmol) of 2- (lH-tetrazol-5-yl)phenylboronic acid, 0.038 g (0.95 mmol) of NaOH, 0.0102 g of 5% Pd/C in paste (0.0024 mmol of palladium) and 0.0020 g (0.0035 mmol) of the trisodium salt of 3,3',3"-phosphinidinatris (benzenesulphonate) 1 mL of water is heated at 70°C for 2 h. After cooling the mixture to 20-25°C the catalyst is filtered and 0.1 mL of glacial acetic acid is added to provide, once filtered and dried in an air oven at 45°C, 0.086 g of crude Valsartan. Following purification of this crude product by silica gel chromatography (eluent AcOEt/heptane/AcOH 15: 5:0.2) 0.072 g (68%) of Valsartan is obtained.
60.5%	Stage #1: 2-(tetrazol-5'-yl)phenylboronic acid; (S)-2-[(4-bromo-benzyl)-pentanoyl-amino]-3-methyl-butyric acid With sodium hydroxide In 1,2-dimethoxyethane; ethanol; water for 12.0833h; Heating / reflux; Stage #2: With hydrogenchloride In water	7.1 Example 7: Obtaining (S)-N-(1-carboxy-2-methyl-prop-1-yl) -N-pentanoyl-N- [2'-(lH-tetrazol-5-yl-)- biphenyl-4-yl methyl] amine (Valsartan); Homogeneous catalysis; (1) To a mixture made up of 1.35 mL of ethanol, 13.5 mL of 1.2-dimethoxyethane and 4 mL of water are added 0.50 g (1.35 mmol) of N-(4-bromobenzyl)-N-valeryl-L-valine, 0.308 g (1.62 mmol) of 2-(lH-tetrazol-5-yl)phenylboronic acid, 0.156 g (0.135 mmol) of palladium tetrakistriphenylphosphine and 0.324 g (8.1 mmol) of NaOH. The mixture, following scouring with gentle bubbling of nitrogen for 5 min, is heated at reflux for 12 h. The reaction is cooled to 20-25°C and 25 mL of AcOEt and 25 mL of water are added. The decanted aqueous phase is taken to pH 1-2 with HCl 37% and extracted with 25 mL of AcOEt. After evaporating the AcOEt phase to dryness and purifying by silica gel chromatography (eluent AcOEt/heptane/AcOH 15: 5:0.2) 0.356 g (60.5%) of Valsartan is obtained. NMR IH (CDC13) , 8 (ppm): 0.8-1.1 (m, 9H, -CH (CH3) + - CH2CH3), 1.3-1.5 (m, 2H, -CH2CH3), 1.5-1.8 (m, 2H, - CH2CH2CH3), 2.6 (t, 2H, -CH2CO-), 2.7 (m, 1H, -CH(CH3)2),, 3.5 (d, 1H, -CH-COOH), 4.3-5.0 (dd, 2H, Ar-CH2-), 7.0-7.7 (m, 7H, ArH), 8.0-8.1 (d, 1H, ArH in ortho position to the tetrazol ring).
58%	Stage #1: 2-(tetrazol-5'-yl)phenylboronic acid; (S)-2-[(4-bromo-benzyl)-pentanoyl-amino]-3-methyl-butyric acid With sodium methylate In methanol at 70℃; for 10h; Stage #2: With hydrogenchloride In water; ethyl acetate	7.5 Heterogeneous catalysis; (5) A mixture made up of 1 g (2.70 mmol) of N-(4- bromobenzyl) -N-valeryl-L-valine, 0.513 g (2.70 mmol) of 2- (lH-tetrazol-5-yl)phenylboronic acid, 0.120 g of 5% Pd/C in paste (0.028 mmol of palladium) and 0.0084 g (0.032 mmol) of triphenylphosphine in a solution of 4.1 mL (21.5 mmol) of sodium methoxide in 30% methanol and 10 mL of methanol is heated at 70°C for 10 h. The reaction is cooled to 20-25°C, the catalyst is filtered and the methanol distilled in vacuo. The resulting residue is dissolved in 25 mL of water and, following washing with 25 mL of AcOEt, is acidified to pH 3 with HCl 3N and extracted twice with 20 mL of AcOEt. The combined phases of AcOEt are dried with anhydrous Na2S04 and following distillation of the solvent the crude product obtained is purified by silica gel chromatography (eluent AcOEt/heptane/AcOH 15: 5:0.2) to provide 0.683 g (58%) of Valsartan.

55.6%

Stage #1: 2-(tetrazol-5'-yl)phenylboronic acid; (S)-2-[(4-bromo-benzyl)-pentanoyl-amino]-3-methyl-butyric acid With sodium methylate In methanol at 70℃; for 5h; Stage #2: With hydrogenchloride In water; ethyl acetate

7.3 (3) Nitrogen is bubbled for 5 min. To a mixture made up of 0.50 g (1.35 mmol) of N-(4-bromobenzyl)-N-valeryl-L- valine, 0.308 g (1.62 mmol) of 2-(lH-tetrazol-5- yl) phenylboronic acid, 0.0028 g (0.016 mmol) of palladium chloride and 0.0084 g (0.032 mmol) of triphenylphosphine in a solution of 2.06 mL (13.0 mmol) of sodium methoxide in methanol al 30% and 5 mL of methanol are added. It is heated at 70°C under nitrogen atmosphere for 5 h, 0.050 g of activated carbon is added and it is stirred at the same temperature for a further 15 min. After cooling to 20-25°C it is filtered, the methanol is evaporated and it is treated with 25 mL of HCl IN and 25 mL of AcOEt. The AcOEt phase is dried with anhydrous sodium sulphate and after distilling the solvent the crude product obtained is purified by silica gel chromatography (eluent AcOEt/heptane/AcOH 15: 5:0.2) to provide 0.327 g (55.6%) of Valsartan.

Reference： [1]Current Patent Assignee: PERMIRA HOLDINGS LIMITED - WO2005/102987, 2005, A1 Location in patent: Page/Page column 28-29
[2]Current Patent Assignee: PERMIRA HOLDINGS LIMITED - WO2005/102987, 2005, A1 Location in patent: Page/Page column 25-26
[3]Current Patent Assignee: PERMIRA HOLDINGS LIMITED - WO2005/102987, 2005, A1 Location in patent: Page/Page column 28
[4]Current Patent Assignee: PERMIRA HOLDINGS LIMITED - WO2005/102987, 2005, A1 Location in patent: Page/Page column 27

2
[ 155884-01-8 ]
[ 867022-58-0 ]
[ 137862-53-4 ]

Yield	Reaction Conditions	Operation in experiment
88%	Stage #1: 2-(tetrazol-5'-yl)phenylboronic acid; N-(4-iodobenzyl)-N-valeryl-L-valine With sodium hydroxide In methanol; water for 2.08333h; Heating / reflux; Stage #2: With hydrogenchloride In water	7.2 (2) To a mixture made up of 3 mL of methanol, 0.9 mL of water and 0.096 g (2.4 mmol) of NaOH are added 0.250 g (0.60 mmol) of N- (4-iodobenzyl)-N-valeryl-L-valine, g (0.72 mmol) of 2-(lH-tetrazol-5-yl)phenylboronic acid and 0.035 g (0.030 mmol) of palladium tetrakistriphenylphosphine. Following scouring with gentle bubbling of nitrogen for 5 min, the mixture is heated at reflux for 2 h. The reaction is cooled to 20-25°C, the methanol is distilled in vacuo and 25 mL of AcOEt and 25 mL of water are added. The decanted aqueous phase is taken to pH 1-2 with HC1 37% and extracted with 25 mL of AcOEt. After evaporating the AcOEt phase to dryness and purifying by silica gel chromatography (eluent AcOEt/heptane/AcOH 15: 5:0.2) 0.230 g (88%) of Valsartan is obtained.; Purification of the crude Valsartan A solution made up of 20 g of crude Valsartan obtained according to example 7 (2) dissolved in 160 mL of AcOEt is treated with 1 g of neutral activated carbon at 45-50°C for 1 h. The mixture is filtered, and to the clear solution obtained methylcyclohexane is added slowly at 20- 25°C until precipitation is observed (approximately 120 mL). The mixture thickens at first, and later a fluid suspension is obtained, at which time the slow addition of a further 120 mL of methylcyclohexane is continued. The mixture is left stirring at 20-25°C for 3 h, is filtered and dried in a vacuum oven at 45°C to provide 14 g of Valsartan as a white solid. La enantiomeric purity is determined by chiral HPLC, giving e. e. >99.5%
85%	Stage #1: 2-(tetrazol-5'-yl)phenylboronic acid; N-(4-iodobenzyl)-N-valeryl-L-valine With sodium hydroxide In methanol; water at 70℃; for 3h; Stage #2: With hydrogenchloride In water; ethyl acetate	7.4 (4) Nitrogen is bubbled for 5 min. To a mixture made up of 0.20 g (0.48 mmol) of N-(4-iodobenzyl)-N-valeryl-L-valine, 0.115 g (0.61 mmol) of 2-(lH-tetrazol-5-yl)phenylboronic acid, 0.017 g (0.024 mmol) of bis(triphenylphosphine)palladium chloride and 0.115 g (2.87 mmol) of NaOH in 2.4 mL of methanol and 0.7 mL of water are added. The reaction is heated to 70°C under nitrogen atmosphere. Once 3 h has elapsed the reaction is considered to be completed and the methanol is distilled. The crude product is treated with 25 mL of HC1 IN and 25 mL of AcOEt. The AcOEt phase is dried with anhydrous sodium sulphate and after distilling the solvent the crude product obtained is purified by silica gel chromatography (eluent AcOEt/heptane/AcOH 15: 5:0.2) to provide 0.178 g (85%) of Valsartan.
71.4%	Stage #1: 2-(tetrazol-5'-yl)phenylboronic acid; N-(4-iodobenzyl)-N-valeryl-L-valine With sodium methylate In methanol at 70℃; for 10h; Stage #2: With hydrogenchloride In water; ethyl acetate	7.5 Heterogeneous catalysis; (5) A mixture made up of 1 g (2.70 mmol) of N-(4- bromobenzyl) -N-valeryl-L-valine, 0.513 g (2.70 mmol) of 2- (lH-tetrazol-5-yl)phenylboronic acid, 0.120 g of 5% Pd/C in paste (0.028 mmol of palladium) and 0.0084 g (0.032 mmol) of triphenylphosphine in a solution of 4.1 mL (21.5 mmol) of sodium methoxide in 30% methanol and 10 mL of methanol is heated at 70°C for 10 h. The reaction is cooled to 20-25°C, the catalyst is filtered and the methanol distilled in vacuo. The resulting residue is dissolved in 25 mL of water and, following washing with 25 mL of AcOEt, is acidified to pH 3 with HCl 3N and extracted twice with 20 mL of AcOEt. The combined phases of AcOEt are dried with anhydrous Na2S04 and following distillation of the solvent the crude product obtained is purified by silica gel chromatography (eluent AcOEt/heptane/AcOH 15: 5:0.2) to provide 0.683 g (58%) of Valsartan. In an analogous way, 0.745 g (71.4%) of Valsartan is obtained from 1 g (2.4 mmol) of N-(4-iodobenzyl)-N- valeryl-L-valine, 0.546 g (2.88 mmol) of 2-(lH-tetrazol-5- yl) phenylboronic acid, 0.120 g of 5% Pd/C in paste (0.028 mmol of palladium) and 0.0074 g (0.028 mmol) of triphenylphosphine in a solution of 3.7 mL (19.4 mmol) of sodium methoxide in methanol at 30% and 10 mL of methanol.

Reference： [1]Current Patent Assignee: PERMIRA HOLDINGS LIMITED - WO2005/102987, 2005, A1 Location in patent: Page/Page column 26; 29
[2]Current Patent Assignee: PERMIRA HOLDINGS LIMITED - WO2005/102987, 2005, A1 Location in patent: Page/Page column 27
[3]Current Patent Assignee: PERMIRA HOLDINGS LIMITED - WO2005/102987, 2005, A1 Location in patent: Page/Page column 28

3
[ 854538-88-8 ]
[ 155884-01-8 ]
[ 139481-58-6 ]

Yield	Reaction Conditions	Operation in experiment
39.9%	With potassium carbonate;palladium diacetate; triphenylphosphine; In water; toluene; at 60 - 70℃; for 16.0h;Product distribution / selectivity;	Example 9. Obtaining ethyl 2-ethoxy-l- [ [2 ' - (lH-tetrazole- 5-yl) [1,1' -biphenyll -4-yl]methyl] -lH-benzimidazole-7- carboxylate (I)(II) (III) In a 50 ml capacity flask under nitrogen atmosphere 1.99 g of 2H- (tetrazole-5-yl) phenyl boronic acid, 4.03 g of ethyl 1- (4-bromobenzylamine) -2-ethoxybenzimidazole-7- carboxylate, 2.9 g of potassium carbonate, 0.04 g of triphenylphosphine, 0.011 g of palladium acetate, 10 ml of toluene and 0.1 ml of water are introduced.The reaction mixture is heated between 60 and 70C and stirred for approximately 16 hours at that temperature. When the reaction is completed, the mixture is washed with 100 ml of water and the organic phase is dried with magnesium sulphate and concentrated in the rotary evaporator to dryness to obtain a solid residue, which is purified by column chromatography (eluent: AcOEt/Heptane 1:1). A white solid is obtained (1.87 g, 39.9%) .

Reference： [1]Patent: WO2006/134078,2006,A1 .Location in patent: Page/Page column 16

4
[ 155884-01-8 ]
[ 151012-31-6 ]
[ 124750-99-8 ]

Yield	Reaction Conditions	Operation in experiment
75%		Example 4 Synthesis of losartan potassium An aqueous solution (8 ml) of potassium hydroxide (0.030 mol, 1.7 g) is added in succession with [3-(4-bromo-1-benzyl)-2-butyl-5-chloro-3H-imidazol-4-yl]-methanol (0.013 mol, 4.8 g), toluene (20 ml), isopropanol (5 ml), triphenylphosphine (0.0019 mol, 0.5 g) and palladium acetate (0.00067 mol, 0.15 g). The reaction mixture is heated to 70C and a solution of <strong>[155884-01-8]2-(2H-tetrazol-5-yl)-benzene-boronic acid</strong> (0.0135 mol, 2.56 g) and potassium hydroxide (1.9 g, 0.034 mol) in water (5 ml) is dropped therein in about 4h. After completion of the addition, the mixture is reacted for 1 h, then cooled to room temperature, diluted with water (20 ml) and acidified to pH 2. Phases are separated, the aqueous one is discarded and the organic phase is concentrated under reduced pressure. The resulting thick oil is diluted with methanol (30 ml) and added with 2 g of NaHCO3. The mixture is heated to ebullition until effervescence ceases, then the residual solid is filtered off. After cooling to 20C, 50 ml of methyl-t-butyl ether are added. The resulting precipitate is filtered and dried in static dryer at 45C to obtain 4.5 g of the title product (75% yield). Following the same procedure, starting from a suitable compound (II), candesartan, irbesartan, valsartan and olmesartan can be obtained.
75%	With potassium hydroxide;palladium diacetate; triphenylphosphine; In isopropyl alcohol; toluene; at 70℃; for 5.0h;	EXAMPLE 4; Synthesis of Losartan Potassium; An aqueous solution (8 ml) of potassium hydroxide (0.030 mol, 1.7 g) is added in succession with [3-(4-bromo-1-benzyl)-2-butyl-5-chloro-3H-imidazol-4-yl]-methanol (0.013 mol, 4.8 g), toluene (20 ml), isopropanol (5 ml), triphenylphosphine (0.0019 mol, 0.5 g) and palladium acetate (0.00067 mol, 0.15 g). The reaction mixture is heated to 70 C. and a solution of <strong>[155884-01-8]2-(2H-tetrazol-5-yl)-benzene-boronic acid</strong> (0.0135 mol, 2.56 g) and potassium hydroxide (1.9 g, 0.034 mol) in water (5 ml) is dropped therein in about 4 h. After completion of the addition, the mixture is reacted for 1 h, then cooled to room temperature, diluted with water (20 ml) and acidified to pH 2. Phases are separated, the aqueous one is discarded and the organic phase is concentrated under reduced pressure. The resulting thick oil is diluted with methanol (30 ml) and added with 2 g of NaHCO3. The mixture is heated to ebullition until effervescence ceases, then the residual solid is filtered off. After cooling to 20 C., 50 ml of methyl-t-butyl ether are added. The resulting precipitate is filtered and dried in static dryer. at 45 C. to obtain 4.5 g of the title product (75% yield).

Reference： [1]Patent: EP1777224,2007,A2 .Location in patent: Page/Page column 7
[2]Patent: US2007/93540,2007,A1 .Location in patent: Page/Page column 5

5
[ 867022-57-9 ]
[ 155884-01-8 ]
[ 137862-53-4 ]

Yield	Reaction Conditions	Operation in experiment
80%		Example 3 Synthesis of valsartan An aqueous solution (120 ml) of potassium hydroxide (0.568 mol, 31.8 g) is added in succession with 2-[(4-bromo-benzyl)-pentanoyl-amino]-3-methyl-butyric acid (0.811 mol, 30.0 g), tetrahydrofuran (120 ml), triphenylphosphine (0.0121 mol, 3,2 g) and palladium acetate (0.00405 mol, 0.91 g). The reaction mixture is refluxed and added with <strong>[155884-01-8]2-(2H-tetrazol-5-yl)-benzene-boronic acid</strong> (0.142 mol, 27.0 g) in portions in about 6 h. After completion of the addition, the mixture is left to react for 2h, then cooled to room temperature and the phases are separated. The organic phase is diluted with water (120 ml) and tetrahydrofuran is distilled off under reduced pressure. The remaining aqueous solution is acidified to pH 6.5 and washed with isopropyl acetate (60 ml). The aqueous phase is acidified to pH 2 and diluted with isopropyl acetate (60 ml), the diphasic solution is filtered to remove phenyltetrazol. Phases are separated and the organic phase is concentrated under reduced pressure, to obtain a thick oil that is crystallized from isopropyl acetate (90 ml) and heptane (150 ml). The resulting product is filtered, washed twice with a 1:1 isopropyl acetate/heptane mixture (30 ml), and dried in static dryer at 45C to obtain 28.2 g of the title product (yield 80%). Following the same procedure, starting from a compound (II) wherein X is bromine and Z a residue selected from: 2-butyl-4-chloro-5-hydroxymethyl-imidazol-1-yl;2-ethoxy-3H-benzoimidazol-4-carboxylic acid;2-butyl-1,3-diaza-spiro[4,4]non-1-en-4-on-3-yl; and5-carboxy-4-( 1-hydroxy-1-methylethyl)-2-propyl-imidazo-1-yl,losartan, candesartan, irbesartan and olmesartan can be respectively obtained.
80%	With potassium hydroxide;palladium diacetate; triphenylphosphine; In tetrahydrofuran; for 8.0h;Heating / reflux;	EXAMPLE 3 Synthesis of Valsartan An aqueous solution (120 ml) of potassium hydroxide (0.568 mol, 31.8 g) is added in succession with 2-[(4-bromo-benzyl)-pentanoyl-amino]-3-methyl-butyric acid (0.811 mol, 30.0 g), tetrahydrofuran (120 ml), triphenylphosphine (0.0121 mol, 3,2 g) and palladium acetate (0.00405 mol, 0.91 g). The reaction mixture is refluxed and added with <strong>[155884-01-8]2-(2H-tetrazol-5-yl)-benzene-boronic acid</strong> (0.142 mol, 27.0 g) in portions in about 6 h. After completion of the addition, the mixture is left to react for 2 h, then cooled to room temperature and the phases are separated. The organic phase is diluted with water (120 ml) and tetrahydrofuran is distilled off under reduced pressure. The remaining aqueous solution is acidified to pH 6.5 and washed with isopropyl acetate (60 ml). The aqueous phase is acidified to pH 2 and diluted with isopropyl acetate (60 ml), the diphasic solution is filtered to remove phenyltetrazol. Phases are separated and the organic phase is concentrated under reduced pressure, to obtain a thick oil that is crystallized from isopropyl acetate (90 ml) and heptane (150 ml). The resulting product is filtered, washed twice with a 1:1 isopropyl acetate/heptane mixture (30 ml), and dried in static dryer at 45 C. to obtain 28.2 g of the title product (yield 80%).

Reference： [1]Patent: EP1777224,2007,A2 .Location in patent: Page/Page column 7
[2]Patent: US2007/93540,2007,A1 .Location in patent: Page/Page column 5

6
[ 155884-01-8 ]
4-bromo-N1,N1-diisobutyl-N2-(5-methylisoxazol-3-yl)benzene-1,2-diamine [ No CAS ]
N⁴,N⁴-diisobutyl-N³-(5-methylisoxazol-3-yl)-2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-3,4-diamine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
4.19%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In N,N-dimethyl-formamide; at 90℃; for 3.0h;	Step E N4, N4-Diisobutyl-N3-(5-methylisoxazol-3-yl)-2 '-(2H-tetrazol-5-yl)-[1, 1 '-biphenyl]-3, 4-diamine A solution of 4-bromo-N1 ,N1-diisobutyl-N2-(isoxazol-3-yl)benzene-1 ,2-diamine (29 mg, 0.076 mmol), <strong>[155884-01-8](2-(2H-tetrazol-5-yl)phenyl)boronic acid</strong> (36.2 mg, 0.191 mmol), Pd(Ph3P)4 (17.62 mg, 0.015 mmol) and K2C03 (31 .6 mg, 0.229 mmol) in DMF (2 mL) was stirred at 90 C for 3 hours. The reaction mixture was diluted with water and extracted with EtOAc. The organic layer was separated and purified via reverse phase chromatography to give N4,N4-diisobutyl- N3-(5-methylisoxazol-3-yl)-2'-(2H-tetrazol-5-yl)-[1 ,1 '-biphenyl]-3,4-diamine (1 .5 mg, 3.20 muetaiotaomicronIota, 4.19 % yield). LCMS ESI (M-H)+:m/z = 444.4. 1 H NMR (400 MHz, METHANOL-^) : delta ppm 8.40 (s, 1 H), 7.52 - 7.61 (m, 4 H), 7.41 - 7.48 (m, 1 H), 7.38 (s, 1 H), 7.12 (d, J=8.2 Hz, 1 H), 6.70 (dd, J=8.2, 1.8 Hz, 1 H), 2.60 (d, J=7.1 Hz, 4 H), 2.37 (s, 3 H), 1 .71 (dt, J=13.4, 6.8 Hz, 2 H), 0.91 (d, J=6.6 Hz, 12 H).

Reference： [1]Patent: WO2017/51353,2017,A1 .Location in patent: Page/Page column 57; 59

7
[ 155884-01-8 ]
N-(5-bromo-2-(tert-butylthio)phenyl)-2-(p-tolyl)acetamide [ No CAS ]
N-(4-(tert-butylthio)-2‘-(2H-tetrazol-5-yl)-[1,1‘-biphenyl]-3-yl)-2-(p-tolyl)acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
70.3%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In water; N,N-dimethyl-formamide; at 100 - 130℃; for 2.0h;Inert atmosphere;	A solution of N-(5-bromo-2-(tert-butylthio)phenyl)-2-(p-tolyl)acetamide (1 .61 g, 4.10 mmol) in DMF (30 ml_) was degassed with a stream of nitrogen while sequentially adding (2-(2H- tetrazol-5-yl)phenyl)boronic acid (2.34 g , 12.31 mmol), potassium carbonate (2.27 g , 16.41 mmol), water (6.00 ml_) and tetrakis(triphenylphosphine) palladium(O) (0.47 g, 0.410 mmol) and then placed in a pre-heated oil bath at 100C. The temperature was increased to 1 30C and the mixture was stirred under nitrogen atmosphere for 2 h. Water was added and 1 N HCI/water was added to pH~4-5. The solid was filtered washing with water. The solid was dissolved in EtOAc and the org . phase was dried (Na2S04), concentrated and purified on silica gel (EtOAc/dichloromethane 0-40%) to provide the title compound (1 .32 g, 2.88 mmol, 70.3 % yield) as a light pink solid. LCMS (M+1 )+: m/z = 458.4. NMR (400 MHz, DMSO- cfe): delta ppm 1 .01 (s, 9 H), 2.31 (s, 3 H), 3.72 (s, 2 H), 6.71 (dd, J=8.01 , 1 .76 Hz, 1 H), 7.20 - 7.25 (m, 2 H), 7.26 - 7.31 (m, 2 H), 7.34 (d, J=7.81 Hz, 1 H), 7.54 - 7.65 (m, 2 H), 7.67 - 7.75 (m, 2 H), 8.21 (s, 1 H), 8.96 (s, 1 H).

Reference： [1]Patent: WO2017/195149,2017,A1 .Location in patent: Page/Page column 16; 18

8
[ 155884-01-8 ]
5-bromo-2-(tert-butylthio)aniline [ No CAS ]
4-(tert-butylthio)-2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-3-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
99%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In water; N,N-dimethyl-formamide; at 100 - 130℃; for 1.0h;Inert atmosphere;	A solution of 5-bromo-2-(tert-butylthio)aniline (760 mg, 2.92 mmol) in DMF (20 mL) was degassed with a stream of nitrogen while sequentially adding (2-(2H-tetrazol-5- yl)phenyl)boronic acid (1665 mg, 8.76 mmol), potassium carbonate (1615 mg, 1 1 .68 mmol), water (4.00 mL) and tetrakis(triphenylphosphine) palladium(O) (338 mg, 0.292 mmol) and then placed in a pre-heated oil bath at 100C. The temperature was increased to 130C and the mixture was stirred under nitrogen atmosphere for 1 h. Water was added and 1 N HCI/water was added to pH~5. The mixture was extracted with EtOAc and the organic phase was washed with water. The organic phase was dried (Na2S04), concentrated, and purified on silica gel (MeOH/dichloromethane 0-5%) to provide the title compound (1 .05 g, 2.90 mmol, 99 % yield). LCMS (M+1)+: m/z = 326.3.1H NMR (400 MHz, DMSO-c/6): delta ppm 1 .24 (s, 9 H), 6.1 1 (dd, J=7.81 , 1 .76 Hz, 1 H), 6.54 (d, J=1 .76 Hz, 1 H), 7.08 (d, J=7.81 Hz, 1 H),7.2- 7.3 (m, 1 H), 7.50 - 7.59 (m, 2 H), 7.60 - 7.72 (m, 2 H), 7.95 (s, 1 H).

Reference： [1]Patent: WO2017/195149,2017,A1 .Location in patent: Page/Page column 28; 29

9
[ 155884-01-8 ]
4-bromo-1-(2,6-dimethylhept-2-en-4-yl)-2-nitrobenzene [ No CAS ]
5-(4'-(2,6-dimethylhept-2-en-4-yl)-3'-nitro-[1,1'-biphenyl]-2-yl)-2H-tetrazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
80%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In N,N-dimethyl-formamide; at 90℃; for 4.0h;Inert atmosphere;	A reaction vial was charged with 4-bromo-1-(2,6-dimethylhept-2-en-4-yl)-2-nitrobenzene (98.5 mg, 0.302 mmol), <strong>[155884-01-8](2-(2H-tetrazol-5-yl)phenyl)boronic acid</strong> (172 mg, 0.906 mmol) and potassium carbonate (1208 mul, 1.812 mmol, 1.5 M solution) in DMF (4.0 mL). The vial was subjected to three cycles of vacuum/nitrogen purge. Tetrakis(triphenylphosphine)palladium(0) (69.8 mg, 0.060 mmol) was introduced and vacuum/nitrogen cycle repeated three times. The vial was then warmed to 90 C. for 4 hours. The cooled reaction was quenched with acetic acid (830 mul, 14.49 mmol), filtered and purified by RP-HPLC (methanol-water gradient+0.1% TFA). The product containing fractions were evaporated and azeotroped with ethanol. 5-(4'-(2,6-Dimethylhept-2-en-4-yl)-3'-nitro-[1,1'-biphenyl]-2-yl)-2H-tetrazole (94 mg, 0.240 mmol, 80% yield) was isolated as a yellow oil. 1H NMR (400 MHz, CHLOROFORM-d) delta 9.20 (br s, 1H), 7.84 (dd, J=7.6, 0.9 Hz, 1H), 7.69-7.60 (m, 1H), 7.58 (d, J=1.8 Hz, 1H), 7.57-7.51 (m, 1H), 7.47 (dd, J=7.7, 0.9 Hz, 1H), 7.36 (d, J=8.2 Hz, 1H), 7.16 (dd, J=8.1, 1.8 Hz, 1H), 5.19 (br d, J=9.3 Hz, 1H), 4.14 (td, J=9.0, 5.6 Hz, 1H), 1.70 (s, 3H), 1.59 (d, J=0.9 Hz, 3H), 1.57-1.44 (m, 3H), 0.89 (dd, J=6.3, 2.3 Hz, 6H). 13C NMR (101 MHz, CHLOROFORM-d) delta 155.2, 149.7, 140.6, 139.1, 137.6, 134.4, 132.9, 131.7, 130.9, 129.6, 128.9, 126.5, 124.2, 122.5, 46.7, 36.0, 25.9, 25.8, 23.3, 21.8, 18.2.

Reference： [1]Patent: US2020/69695,2020,A1 .Location in patent: Paragraph 0587-0588

10
[ 155884-01-8 ]
rel-1-((2R,3R)-5-bromo-2-methyl-3-phenyl-2,3-dihydrobenzofuran-7-yl)-3-(p-tolyl)urea [ No CAS ]
rel-1-((2R,3R)-5-(2-(2H-tetrazol-5-yl)phenyl)-2-methyl-3-phenyl-2,3-dihydrobenzofuran-7-yl)-3-(p-tolyl)urea [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
31.9%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In N,N-dimethyl-formamide; at 95℃;Inert atmosphere; Sealed tube;	A reaction vial was charged with degassed DMF (1.5 mL), 113C (30 mg, 0.069 mmol) and <strong>[155884-01-8](2-(2H-tetrazol-5-yl)phenyl)boronic acid</strong> (39.1 mg, 0.206 mmol). Nitrogen was bubbled through the reaction for 15 min. Potassium carbonate (137 m, 0.206 mmol) (1.5 M solution) was added and the nitrogen bubbling continued for a few more minutes. Tetrakis(triphenylphosphine)palladium(0) (7.93 mg, 6.86 pmol) was added and the vial sealed. The reaction was then heated to 95 C. After a few hours, another portion of <strong>[155884-01-8](2-(2H-tetrazol-5-yl)phenyl)boronic acid</strong> (39.1 mg, 0.206 mmol), potassium carbonate (137 m, 0.206 mmol), and tetrakis(triphenylphosphine)palladium(0) (7.93 mg, 6.86 miho) were added. After heating for a few more hours, LCMS analysis did not suggest any further progress of the reaction. The cooled reaction was then partially purified by RP- HPLC (methanol-water gradient +0.1% TFA). The impure product containing fractions were concentrated on the rotary evaporator. When a precipitate formed, the material was transferred to a separatory funnel and extracted with ethyl acetate. The organic layer was washed with brine and dried over magnesium sulfate. Filtration and evaporation gave the partially purified product. This material was applied to a 0.5 mm preparative silica gel plate and eluted with 1:1 ethyl acetate-hexanes containing 1% acetic acid. The product containing band was extracted with ethyl acetate to give Example 113 (11 mg, 0.022 mmol, 31.9 % yield) as a colorless solid. NMR (400MHz, DMSO-d6) d 11.95 (br. s., 1H), 9.05 (s, 1H), 8.22 (s, 1H), 7.97 (s, 1H), 7.58 (d, J=7.0 Hz, 2H), 7.51- 7.41 (m, 2H), 7.39 - 7.22 (m, 5H), 7.10 (d, J=8.4 Hz, 2H), 6.91 (d, J=7.0 Hz, 2H), 6.24 (d, =l.l Hz, 1H), 5.30 - 5.15 (m, 1H), 4.66 (d, J=8.6 Hz, 1H), 2.26 (s, 3H), 0.96 (d, J=6.6 Hz, 3H). LC-MS Calculated for C30H26N6O2 502.2, found [M+H] 503.4, Tr = 1.07 min (Method AA).

Reference： [1]Patent: WO2020/23356,2020,A1 .Location in patent: Page/Page column 162

11
[ 155884-01-8 ]
rel-1-((2R,3S)-5-bromo-2-methyl-3-(3,3,3-trifluoropropyl)-2,3-dihydrobenzofuran-7-yl)-3-(p-tolyl)urea [ No CAS ]
rel-1-((2R,3S)-5-(2-(2H-tetrazol-5-yl)phenyl)-2-methyl-3-(3,3,3-trifluoropropyl)-2,3-dihydrobenzofuran-7-yl)-3-(p-tolyl)urea [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
16.30%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In N,N-dimethyl-formamide; at 95℃; for 3.0h;Inert atmosphere; Sealed tube;	A reaction vial was charged with degassed DMF (1.0 mL), 118A (30 mg, 0.066 mmol) and <strong>[155884-01-8](2-(2H-tetrazol-5-yl)phenyl)boronic acid</strong> (37.4 mg, 0.197 mmol). Nitrogen was bubbled through the solution for 75 min. Potassium carbonate (131 m, 0.197 mmol) (1.5 M solution) was added and the nitrogen purge continued for 5 min. Tetrakis(triphenylphosphine)palladium(0) (14 mg, 0.012 mmol) was added, the vial given a final flush with nitrogen and sealed. The reaction was heated to 95 C. After 3 h, the cooled reaction was acidified with glacial acetic acid, diluted with methanol and filtered. This material was then purified by RP-HPLC (methanol-water gradient +0.1% TFA). Evaporation of the product containing fraction under a stream of nitrogen overnight gave Example 118 (5.7 mg, 10.69 pmol, 16.30 % yield) as a pale yellow solid. NMR (400MHz, DMSO-d6) d 9.02 (s, 1H), 8.14 (s, 1H), 7.88 (s, 1H), 7.75 - 7.60 (m, 2H), 7.55 (d,,7=7.0 Hz, 2H), 7.31 (d,,7=8.4 Hz, 2H), 7.09 (d,,7=8.4 Hz, 2H), 6.47 (s, 1H), 4.74 (t,.7=6.2 Hz, 1H), 3.13- 3.05 (m, 1H), 2.25 (s, 3H), 1.73 (d,.7=6.2 Hz, 2H), 1.42 (d, J=6.4 Hz, 3H). 19F NMR (376MHZ, DMSO-de) d -64.76 (s, 3F). LC-MS Calculated for C27H25F3N602 522.2, found [M+H] 523.3, Tr = 1.01 min (Method AA).

Reference： [1]Patent: WO2020/23356,2020,A1 .Location in patent: Page/Page column 168-169

12
[ 155884-01-8 ]
(+/-)-1-(6-bromo-4-phenylchroman-8-yl)-3-(p-tolyl)urea [ No CAS ]
(+/-)-1-(6-(2-(2H-tetrazol-5-yl)phenyl)-4-phenylchroman-8-yl)-3-(p-tolyl)urea [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
12%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In water; N,N-dimethyl-formamide; at 90℃;Inert atmosphere;	A reaction vial was charged with 132E (6.6 mg, 0.015 mmol), <strong>[155884-01-8](2-(2H-tetrazol-5-yl)phenyl)boronic acid</strong> (17.20 mg, 0.091 mmol), aq. potassium carbonate (121 m, 0.181 mmol) (1.5 M solution), and DMF (0.6 mL). This mixture was degassed by three cycles of vacuum/nitrogen purge and treated with tetrakis(triphenylphosphine)palladium(0) (3.49 mg, 3.02 pmol). The degassing procedure was repeated, and the reaction was warmed to 90C and stirred overnight. Additional <strong>[155884-01-8](2-(2H-tetrazol-5-yl)phenyl)boronic acid</strong> (17.20 mg, 0.091 mmol), aq. potassium carbonate (121 m, 0.181 mmol) (1.5 M solution), and tetrakis(triphenylphosphine)palladium(0) (3.49 mg, 3.02 mhio) were added, and the degassing procedure was repeated. The reaction was heated at 90C for 2h longer, cooled, and quenched with acetic acid (41.5 m, 0.724 mmol). The quenched reaction was diluted with DMF (1.1 mL), filtered, and purified by prep. HPLC to afford Example 132 (0.9 mg, 12%). MS (ESI): m/z = 503 [M + H]+. Tr = 2.07 (Method B). NMR (400MHz, DMSO-d6) d 9.25 (s, 1H), 8.22 (s, 1H), 7.96 (d, 1H, J = 1.8 Hz), 7.85-7.64 (m, 2H), 7.54 (d, 1H, J = 7.0 Hz), 7.48 (t, 1H, J = 7.6 Hz), 7.41 (d, 1H, J = 7.6 Hz), 7.32 (d, 2H, J = 8.2 Hz), 7.28 (t, 2H, J = 7.6 Hz), 7.20-7.23 (m, 1H), 7.09 (d, 2H, J = 8.2 Hz), 6.99 (d, 2H, 7.3 Hz), 4.27-4.33 (m, 1H), 4.18-4.23 (m, 1H), 4.07 (t, 1H, J = 6.1Hz), 2.24(s, 3H), 2.18-2.24 (m, 1H), 2.02-2.09 (m, 1H).

Reference： [1]Patent: WO2020/23356,2020,A1 .Location in patent: Page/Page column 189-190

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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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Physical hazards
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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Health hazards
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Environmental hazards
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H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 155884-01-8 ] {[proInfo.proName]}

Quality Control of [ 155884-01-8 ]

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Product Details of [ 155884-01-8 ]

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Druglikeness

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Medicinal Chemistry

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[ 155884-01-8 ] Synthesis Path-Downstream 1~12

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Organoboron

Aryls

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[ 155884-01-8 ]

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[ 155884-01-8 ]