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[ CAS No. 139481-69-9 ] {[proInfo.proName]}

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Chemical Structure| 139481-69-9
Chemical Structure| 139481-69-9
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Product Details of [ 139481-69-9 ]

CAS No. :139481-69-9 MDL No. :MFCD09263633
Formula : C25H22N6O3 Boiling Point : -
Linear Structure Formula :- InChI Key :RBPFEPGTRLLUKI-UHFFFAOYSA-N
M.W : 454.48 Pubchem ID :15654696
Synonyms :
Chemical Name :Methyl 1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate

Calculated chemistry of [ 139481-69-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 26
Fraction Csp3 : 0.16
Num. rotatable bonds : 8
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 126.67
TPSA : 107.81 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.72
Log Po/w (XLOGP3) : 4.47
Log Po/w (WLOGP) : 4.12
Log Po/w (MLOGP) : 3.72
Log Po/w (SILICOS-IT) : 4.15
Consensus Log Po/w : 4.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.51
Solubility : 0.0014 mg/ml ; 0.00000308 mol/l
Class : Moderately soluble
Log S (Ali) : -6.45
Solubility : 0.00016 mg/ml ; 0.000000352 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.61
Solubility : 0.00000111 mg/ml ; 0.0000000024 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.52

Safety of [ 139481-69-9 ]

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 [ 139481-69-9 ]

* 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 [ 139481-69-9 ]

[ 139481-69-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 139481-44-0 ]
  • [ 139481-69-9 ]
YieldReaction ConditionsOperation in experiment
85% Preparation of 2-ethoxy-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]- lH-benzimidazole-7-carboxylic acid methyl ester To 2-ethoxy-1-[[2'-cyano [l, 1'-biphenyl] -4-yl] methyl]-lH-benzimidazole-7- carboxylic acid methyl ester of Formula IV (310 g) in toluene (2.48 L) added tributyltin chloride (737 g) and sodium azide (146 g) and tetrabutyl ammonium bromide (31 g). The resultant mass was slowly heated to 110°C and maintained for 24 hours at 110-115°C. The reaction was monitored by TLC and after completion of reaction, the reaction mass was cooled to 15°C. Added methanol (3.1 L) and water (2.17 L) to the reaction mass followed by addition of acetic acid (930 g). The resultant mixture was stirred at 15-20°C for 1 hour to allow separation of the product. Charged toluene (1.24 L) at 15-20°C and filtered the reaction mass. Washed the cake thoroughly with water (0.93 L) to completely remove the acidity (until the pH of the washing is between about 5.5 to about 7.0). Washed the cake with toluene (0.62 L) and suck dried. Air dried the product at 50-55°C to afford the title compound. Yield: 290 g (85percent)
Compound I, 1-(2'-cyanobiphenyl-4-yl)methyl)-2-ethoxybenzimidazole-7-carboxylic acid methyl ester (111 g, 270 mmol), is reacted in an aromatic hydrocarbon, preferably toluene, xylolene or mesitylene (typically, 500-1000 mL), with alkali metal azides and another reagent (ammonium halide derivatives, typically, triethylamine hydrochloride or organotin halides, typically, tetramethyltin chloride or tetrabutyltin chloride), while heating, to form compound II, 2-ethoxy-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)benzimidazole-7-carboxylic acid methyl ester. After completion of the reaction, the reaction solution is stirred with water or a saline solution (250 mL), whereupon the solids dissolve and a three-phase liquid system forms. If only two phases are present, petroleum spirit 80/110 is added until there are three phases which can be separated well. The lower phase is separated; the two upper phases are washed with water or a saline solution (200 mL).
With tri-n-octyltin azide; In toluene; at 112 - 120℃; for 40h;Heating / reflux; Industry scale; The methyl 1-[(2'-cyanobiphenyl-4-yl)methyl]2-ethoxybenzimidazole-7-carboxylate [BEC] (228 kg) obtained in Reference Example 7, the concentrate of trioctyltin azide [TOTA] obtained in Reference Example 8 and toluene (1148 L) were heated (115 to 120°C) under reflux for about 40 hours. The reaction solution was cooled, and concentrated under reduced pressure. Ethanol (764 kg) and an aqueous sodium nitrite solution (135 kg/460 L) were added to the residue, and the pH was adjusted to 4.5 to 5.5 with concentrated hydrochloric acid (about 224 kg). Ethyl acetate (735 L) was added thereto, and the pH was adjusted to 0.5 to 1.5 with concentrated hydrochloric acid (about 100 L). Hexane (1005 L) was added, and the pH was adjusted to 3.5 +/- 0.5 with 4percent aqueous sodium hydroxide solution. The solution was cooled to 10°C or lower, and stirred for 1 hour. The crystals were separated, and washed with a mixture of ethyl acetate (106 L) and hexane (310 L), and then with hexane (410 L) to give wet MET (396.6 kg).
With sodium azide; tributyltin chloride; In toluene; for 100h;Reflux; To sodium azide (48 gm) was added water (500 ml), cooled to O0C, tributyl tin chloride (240 gm) was added, maintained for 2 hours 30 minutes, added toluene (500 ml) and then allowed the temperature to rise to room temperature. Separated the layers, re-extracted using toluene (500 ml) and organic layer washed with 10percent sodium chloride solution (480 ml). Methyl-1-[(2- cyanobiphenyI-4-yl)methyl]-2-ethoxy benzimidazole-7-carboxylate (100 gm) was added to above solution, refluxed for 100 hours, cooled to room temperature and then to 100C. Methanol (400 ml), water (300),and acetic acid (320 ml) were added at O0C. Stirred for 8 hours at room temperature, then cooled to O0C, stirred for 3 hours, filtered, washed with toluene (400 ml) and dried the solid at 600C to get Methyl-2-ethoxy-1-[[2'-(1 H-tetrazole-5-yl)biphenyl-4-yl]methyl] benzimidazole- 7-carboxylate (80 gm, HPLC purity: 96percent).
To 75.0 grams of <strong>[139481-44-0]methyl 1-[(2'-cyanobiphenyl-4-yl)methyl]-2-ethoxy-benzimidazole-7-carboxylate</strong> were added 375 ml xylene and 2.5 moles of tri-n-butyltin azide, which was prepared with sodium azide and tri-n-butyltin chloride inthe presence of water and extracted with methylene chloride. The mixture wasslowly heated to reflux and maintained for 24 hours, and then the solvent wasevaporated under reduced pressure. The residue was dissolved in 225 ml ofmethanol and 225 ml of water followed by the addition of 91.3 grams of sodiumnitrite and 75 ml of ethyl acetate. The pH of the resulting solution was adjusted to3 with aqueous hydrochloric acid. The upper liquid layer was decanted and 225ml of ethyl acetate was added. The solid was filtered, washed with ethyl acetate,and dried at 50-60°C to get 82.0 grams (98percent) of methyl 2-ethoxy-1-[[2'-(1 H-tetrazol-5-yl)biphenyl-4-yl]-methyl]benzimidazole-7-carboxylate.
With azido tributyltin (IV); In N,N-dimethyl-formamide; at 140 - 150℃; for 20h; Trityl candesartan was prepared from candesartan cyclic compound in the similar manner as Example 1. The results are shown in the following table.

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  • [ 57113-90-3 ]
  • [ 139481-69-9 ]
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  • trioctyltin azide (tri-n-octyltin azide) [ No CAS ]
  • [ 139481-44-0 ]
  • [ 139481-69-9 ]
YieldReaction ConditionsOperation in experiment
100% With sodium nitrite; In ethanol; hexane; ethyl acetate; toluene; EXAMPLE 5 Methyl 2-ethoxy-1-[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methylbenzimidazole-7-carboxylate A mixture of 13.0 g of methyl 1-(2'-cyanobiphenyl-4-yl)methyl-2-ethoxybenzimidazole-7-carboxylate, 47.1 g of trioctyltin azide (tri-n-octyltin azide) and 60 ml of toluene was refluxed at 125° C. for 31 hours. After cooling, the reaction mixture was concentrated. To the concentrate was added 56 ml of ethanol as well as an aqueous solution of sodium nitrite (7.7 g/28 ml) and the mixture was adjusted to pH 5 with concentrated hydrochloric acid. Then, 31 ml of ethyl acetate was added. The mixture was further adjusted to pH 1.1 with concentrated hydrochloric acid, diluted with 20 ml of n-hexane and adjusted to pH 3.3 with 1N aqueous sodium hydroxide solution. The crystals were separated, washed with ethyl acetate/n-hexane mixture (1:3) and dried to provide 14.56 g of methyl 2-ethoxy-1-[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methylbenzimidazole-7carboxylate. Yield 100percent. 1 H NMR (CDCl3) delta: 1.42 (3H, t), 3.56 (3H, s), 4.27 (2H, q), 5.54 (2H, s), 6.70 (2H, d), 6.78-6.95 (4H, m), 7.28-7.33 (1H, m), 7.40 (1H, dd), 7.56-7.66 (2H, m), 8.02-8.06 (1H, m) IR(KBr): 1720, 1618, 1548, 1476, 1432, 1390, 1354, 1324, 1284, 1222, 1134, 1042, 872, 840, 820, 780, 756 cm-1.
  • 4
  • [ 150058-27-8 ]
  • [ 139481-69-9 ]
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