[ CAS No. 106429-57-6 ] {[proInfo.proName]}

Name: 106429-57-6|Methyl 2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-carboxylate|95%
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SKU: A266432
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Quality Control of [ 106429-57-6 ]

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Product Details of [ 106429-57-6 ]

CAS No. :	106429-57-6	MDL No. :	MFCD08457979
Formula :	C₉H₈N₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KZBROPAHLBJQQC-UHFFFAOYSA-N
M.W :	192.17	Pubchem ID :	10352553
Synonyms :

Calculated chemistry of [ 106429-57-6 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.2
TPSA :	74.95 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	0.42
Log Po/w (WLOGP) :	0.64
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	4.4 mg/ml ; 0.0229 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	5.28 mg/ml ; 0.0275 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.9
Solubility :	0.243 mg/ml ; 0.00126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Safety of [ 106429-57-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 106429-57-6 ]

* 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.

Upstream synthesis route of [ 106429-57-6 ]
Downstream synthetic route of [ 106429-57-6 ]

[ 106429-57-6 ] Synthesis Path-Upstream 1~3

1
[ 36692-49-6 ]
[ 530-62-1 ]
[ 106429-57-6 ]

Yield	Reaction Conditions	Operation in experiment
94%	at 0℃; for 16 h;	To a solution of 3,4-diamino-benzoic acid methyl ester (5.00 g, 30.1 mmol) and THF (40 ml_), was added carbonyl diimidazole (7.32 g, 45.1 mmol) at 0 ⁰C. The mixture stirred for 16 h, and allowed to warm to 23 ⁰C. A solution of 1 M aq. HCI (50 ml_) was added at 0 ⁰C, followed by water (70 ml_) and the mixture was stirred for 1 h. The resulting precipitate was filtered and dried under reduced pressure for 18 h to yield the titled compound, which was used in the next step without further purification (5.45 g, 94 percent). MS (ESI/CI): mass calcd. for C₉H₈N₂O₃, 192.1 ; m/z found, 193.1 [M+H]⁺. ¹H NMR (400 MHz, CDCI₃): 11.01 (s, 1 H), 10.84 (s, 1 H), 7.63 (dd, J = 8.2, 1.6 Hz, 1 H), 7.47 (s, 1 H), 7.02 (d, J = 8.2 Hz, 1 H), 3.82 (s, 3H).

Reference： [1] Patent: WO2009/134750, 2009, A1, . Location in patent: Page/Page column 139
[2] Journal of Medicinal Chemistry, 2006, vol. 49, # 12, p. 3719 - 3742
[3] Patent: US2010/249124, 2010, A1, . Location in patent: Page/Page column 62
[4] Cell Chemical Biology, 2018, vol. 25, # 6, p. 677 - 12,690

2
[ 57-13-6 ]
[ 106429-57-6 ]

Yield	Reaction Conditions	Operation in experiment
97%	Stage #1: at 150℃; for 7 h; Stage #2: With hydrogenchloride In water	Methyl 3,4-diaminobenzoate dihydrochloride (20 g, 0.08 mol) was mixed with urea (6.54 g, 0.11 mol). Reaction mixture was heated at 150° C. for 7 hours. After cooling powder was suspended in water (400 ml) and pH of the last one was adjusted to 0.45 with hydrochloric acid. Precipitate was filtered and rinsed with water and hydrochloric acid (pH=1.5). Obtained filter cake was dried at 100° C. Yield 15.7 g (97percent).

Reference： [1] Patent: US2010/279122, 2010, A1, . Location in patent: Page/Page column 16

3
[ 459218-01-0 ]
[ 106429-57-6 ]

Reference： [1] Patent: WO2005/60967, 2005, A1, . Location in patent: Page/Page column 16

[ 106429-57-6 ] Synthesis Path-Downstream 1~64

1
[ 106429-57-6 ]
[ 76513-69-4 ]
2-Oxo-1,3-bis-(2-trimethylsilanyl-ethoxymethyl)-2,3-dihydro-1H-benzoimidazole-5-carboxylic acid methyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2919 - 2924

2
[ 74-88-4 ]
silver salt of/the/ benzimidazolone-carboxylic acid-⁽⁵⁾ [ No CAS ]
[ 106429-57-6 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1896,vol. 291,p. 327

3
[ 106429-57-6 ]
[ 205259-23-0 ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925

4
[ 106429-57-6 ]
[ 683242-75-3 ]

Yield	Reaction Conditions	Operation in experiment
84%		Methyl 2-oxo-2,3-dihydro-1H-benzimidazole-6-carboxylate (43 g, 0.22 mol) was charged into Phosphorus oxychloride (286 ml). Dry hydrogen chloride was bubbled through the boiling reaction mass for 12 hours. After cooling reaction mass was poured in mixture of ice and water (2 kg). Precipitate was filtered out. Filtrate was diluted with water (1.25 l) and ammonia solution (800 ml). After that pH was adjusted to 5.6 with ammonia solution. Precipitate was filtered and rinsed with water. Yield 39.5 g (84%).
36%	With trichlorophosphate; at 90℃; for 1h;	Methyl 2-oxo-2,3-dihydro-lH-benzimidazole-5-carboxylate (4.0 g, 21 mmol) was mixed with 20 ml of phosphorus oxychloride. The reaction mixture was stirred at 90 C for 1 h and poured into an ice/water slurry. The aqueous mixture was extracted with ethyl acetate. The organic phase was dried over MgS04, filtered and concentrated. The residue was recrystallized first from acetonitrile/water and a second time from toluene/ethyl acetate. A first crop of precipitate was discarded from the toluene/ethyl acetate solution. The title product precipitated after concentrating the mother liquid slightly. Yield: 1.6 g (36%). White solid. MS (ESI+) m/z 211 [M+H]+. HPLC purity: 97%. 1H NMR (600 MHz, DMSO-d6) delta ppm 13.66 (br. s., 1 H) 8.10 (br. s., 1 H) 7.86 (d, J=7.9 Hz, 1 H) 7.61 (br. s., 1 H) 3.87 (s, 3 H).

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 3719 - 3742
[2]Patent: US2010/279122,2010,A1 .Location in patent: Page/Page column 15
[3]Patent: WO2017/108282,2017,A1 .Location in patent: Page/Page column 80

5
[ 36692-49-6 ]
[ 530-62-1 ]
[ 106429-57-6 ]

Yield	Reaction Conditions	Operation in experiment
94%	In tetrahydrofuran; at 0℃; for 16h;	To a solution of 3,4-diamino-benzoic acid methyl ester (5.00 g, 30.1 mmol) and THF (40 ml_), was added carbonyl diimidazole (7.32 g, 45.1 mmol) at 0 0C. The mixture stirred for 16 h, and allowed to warm to 23 0C. A solution of 1 M aq. HCI (50 ml_) was added at 0 0C, followed by water (70 ml_) and the mixture was stirred for 1 h. The resulting precipitate was filtered and dried under reduced pressure for 18 h to yield the titled compound, which was used in the next step without further purification (5.45 g, 94 %). MS (ESI/CI): mass calcd. for C9H8N2O3, 192.1 ; m/z found, 193.1 [M+H]+. 1H NMR (400 MHz, CDCI3): 11.01 (s, 1 H), 10.84 (s, 1 H), 7.63 (dd, J = 8.2, 1.6 Hz, 1 H), 7.47 (s, 1 H), 7.02 (d, J = 8.2 Hz, 1 H), 3.82 (s, 3H).
87%	In acetonitrile; at 75℃; for 2h;	Take 3,4-diaminobenzoic acid methyl ester (1 g, 6.0 mmol) and N, N?-carbonyldiimidazole (0.9 g, 6.0 mmol),Add to an eggplant-shaped bottle, add acetonitrile, heat in an oil bath at 75 C, and reflux the reaction solution for 2 hours.After the reaction, spin off the acetonitrile, add water, extract with dichloromethane, wash with brine, dry the organic layer, recrystallize, suction filter, and dry the filter cake under infrared.A yellow solid was obtained with a yield of 87%.
65%	In N,N-dimethyl-formamide; at 20℃; for 3h;Inert atmosphere;	To a solution of methyl 3,4-diaminobenzoate (2 g, 12.0 mmol) in DMF(10 mL) was added l-[(lH-imidazol-l-yl) carbonyl]-lH-imidazole (1.95 g, 12.0 mmol) at room temperature. The mixture was stirred at room temperature under nitrogen atmosphere for 3 h at which time the resulting suspension was filtered. The filter cake was washed with EtOH (20 mL) and dried under vacuum to afford methyl 2-oxo-2,3-dihydro-lH-l,3-benzodiazole-5- carboxylate (1.5 g, 7.8 mmol, yield 65%) as a brown solid: LCMS (ESI) calc'd C9H8N2O3 for [M+H]+: 193, found 193; 1H MR (300 MHz, DMSO-d) delta ppm 11.06 (s, 1H), 10.89 (s, 1H), 7.63 (d, J= 8.2, 1H), 7.47 (s, 1H), 7.02 (d, J= 8.2 Hz, 1H), 3.82 (s, 3H).

In tetrahydrofuran; at 20℃; for 2h;

A solution of 1,1'-carbonyldiimidazole (5 g) in THF (20 ml) was added to a solution of methyl 3,4-diaminobenzoate (CAS Reg. No. 36692-49-6, 5 g) in THF (50 ml). The mixture was stirred at room temperature for 2 h. Water (150 ml) was added. The mixture was filtered and the residue dried to give the title compound (5.6 g) as a light yellow powder. MS (m/e, ISP neg. ion)=191.2 [M-H+].

Reference： [1]Patent: WO2009/134750,2009,A1 .Location in patent: Page/Page column 139
[2]Patent: CN110776494,2020,A .Location in patent: Paragraph 0049; 0055-0057
[3]Journal of Medicinal Chemistry,2006,vol. 49,p. 3719 - 3742
[4]Journal of Enzyme Inhibition and Medicinal Chemistry,2020,vol. 35,p. 330 - 343
[5]Patent: WO2019/55540,2019,A1 .Location in patent: Paragraph 0199
[6]Patent: US2010/249124,2010,A1 .Location in patent: Page/Page column 62
[7]Cell Chemical Biology,2018,vol. 25,p. 677 - 12,690

6
[ 106429-57-6 ]
2-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-3H-benzoimidazole-5-carboxylic acid methyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 3719 - 3742

7
[ 106429-57-6 ]
[ 231301-14-7 ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925

8
[ 106429-57-6 ]
[ 219325-04-9 ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925

9
[ 106429-57-6 ]
[ 219325-03-8 ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925

10
[ 106429-57-6 ]
1,3-diethyl-1,7-dihydro-3H-imidazo[4,5-g]quinazoline-2,8-dione [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925

11
[ 106429-57-6 ]
[ 219325-07-2 ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925

12
[ 106429-57-6 ]
[ 247144-19-0 ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925

13
[ 106429-57-6 ]
[ 222424-01-3 ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925

14
[ 106429-57-6 ]
6-nitro-2-oxo-1,3-dipropyl-2,3-dihydro-1H-benzoimidazole-5-carboxylic acid methyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925

15
[ 106429-57-6 ]
[ 219325-08-3 ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925

16
[ 106429-57-6 ]
6-amino-1,3-dibutyl-2-oxo-2,3-dihydro-1H-benzoimidazole-5-carboxylic acid methyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925

17
[ 106429-57-6 ]
[ 222424-02-4 ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925

18
[ 106429-57-6 ]
1,3-dibutyl-6-nitro-2-oxo-2,3-dihydro-1H-benzoimidazole-5-carboxylic acid methyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925

19
[ 106429-57-6 ]
[ 205259-28-5 ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925

20
[ 106429-57-6 ]
[ 205259-29-6 ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925

21
[ 106429-57-6 ]
[ 205259-30-9 ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925

22
[ 106429-57-6 ]
4-(1,3-Diethyl-1,3-dihydro-2-oxo-2H-imidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)-1-piperazinecarboxamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925

23
[ 106429-57-6 ]
4-(1,3-Dihydro-1,3-dipropyl-2-oxo-2H-imidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)-1-piperazinecarboxamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925

24
[ 106429-57-6 ]
4-(1,3-Dibutyl-1,3-dihydro-2-oxo-2H-imidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)-1-piperazinecarboxamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925

25
[ 106429-57-6 ]
5-Hydroxymethyl-1,3-bis-(2-trimethylsilanyl-ethoxymethyl)-1,3-dihydro-benzoimidazol-2-one [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2919 - 2924

26
[ 106429-57-6 ]
[ 187274-93-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2919 - 2924

27
[ 106429-57-6 ]
(3aS,4R,8R,8aS)-4,8-Dibenzyl-2,2-dimethyl-5,7-bis-(2-oxo-2,3-dihydro-1H-benzoimidazol-5-ylmethyl)-hexahydro-1,3-dioxa-5,7-diaza-azulen-6-one [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2919 - 2924

28
[ 106429-57-6 ]
C₃₅H₃₄N₆O₅ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2919 - 2924

29
[ 106429-57-6 ]
(3aS,4R,8R,8aS)-4,8-Dibenzyl-2,2-dimethyl-5,7-bis-[2-oxo-1,3-bis-(2-trimethylsilanyl-ethoxymethyl)-2,3-dihydro-1H-benzoimidazol-5-ylmethyl]-hexahydro-1,3-dioxa-5,7-diaza-azulen-6-one [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2919 - 2924

Yield	Reaction Conditions	Operation in experiment
86%	With cesium fluoride; In diethylene glycol dimethyl ether; at 100℃; for 20h;Glovebox; Schlenk technique;	General procedure: In a glove box, add o-phenylenediamine (1mmol), CsF (2mol), and diglyme (3mL) to a 10ml Schlenk bottle, and replace the air with CO2; connect the Schlenk bottle with a CO2 balloon, and then PMHS (4.5 mmol) was poured into a reaction bottle using a syringe, and the mixture was placed in an oil bath and stirred at 100 C for 20 hours. After the reaction was completed, the temperature was lowered to room temperature, and then poured into 30 mL of H2O to immediately obtain a large amount of precipitate. Then, a large amount of solid powder was obtained by suction filtration. The solid powder was washed with n-hexane (3 × 5 mL) to remove unreacted raw materials, and then ethyl acetate (3 × 10 mL) Wash the solid powder. The ethyl acetate layer was collected, dried over anhydrous magnesium sulfate, and then subjected to vacuum rotary evaporation to obtain a pure product with an isolated yield of 95%.
21.9 g (95%)		(a) Methyl 2,3-dihydro-2-oxo-1H-benzimidazole-5-carboxylate (20a) 20 g (0.12 mol) of methyl 3,4-diaminobenzoate and 24.8 g (0.12 mol) of N,N'-dicarbomethoxy-S-methylisothiourea in 180 ml of DMF are heated under reflux for 4 hours. The DMF is then removed by distillation, the residue is vigorously stirred with water, and the crystals which have separated out are filtered off with suction and washed with water. After drying of the substance at 40 C. in vacuo, the product is suspended in acetone and then filtered off with suction. Yield: 21.9 g (95%). C9 H8 N2 O3 (192.2). NMR (DMSO): delta=3.8 (s, 3H), 7.01 (d, 1H), 7.48 (s, 1H), 7.64 (d, 1H), 10.9 (s, 1H), 11.08 (s, 1H), ppm.

31
[ 459218-01-0 ]
[ 106429-57-6 ]

Yield	Reaction Conditions	Operation in experiment
	With caesium carbonate; In DMF (N,N-dimethyl-formamide); at 70℃;	An alternate alkylation may be accomplished by using cesium carbonate. To a stirred solution of 4-amino-3-ethoxycarbonylamino-benzoic acid methyl ester (23.6 g, 99 mmol) in DMF (330 mL, 0.3 M final concentration) was added cesium carbonate (114 g, 350 mol, 3.5 eq. ). The resulting green slurry was heated at 70 C overnight, after which time'HNMR of an aliquot of the reaction mixture showed complete cyclization (as the reaction proceeds, the color changes from green to brown. The reaction was then cooled to room temperature and ethyl iodide (22,7 mL, 218 mmol) was added. The reaction was stirred at room temperature for 1 hour after which time 1HNMR of an aliquot showed complete reaction. The reaction mixture was then diluted with water (15 volumes) and the resulting aqueous layer was extracted with ethyl acetate (3 X 150 mL). The organics were combined, washed with 1 N HCI and water. The organic phase was dried over anhydrous sodium sulfate and concentrated in vacuo to give 19. 4 g of an orange solid (7, but with alternate amine) which was used without further purification.

Reference： [1]Patent: WO2005/60967,2005,A1 .Location in patent: Page/Page column 16

32
[ 106429-57-6 ]
[ 219325-02-7 ]

Yield	Reaction Conditions	Operation in experiment
	With ethyl iodide; In DMF (N,N-dimethyl-formamide); at 20℃; for 1h;	An alternate alkylation may be accomplished by using cesium carbonate. To a stirred solution of 4-amino-3-ethoxycarbonylamino-benzoic acid methyl ester (23.6 g, 99 mmol) in DMF (330 mL, 0.3 M final concentration) was added cesium carbonate (114 g, 350 mol, 3.5 eq. ). The resulting green slurry was heated at 70 C overnight, after which time'HNMR of an aliquot of the reaction mixture showed complete cyclization (as the reaction proceeds, the color changes from green to brown. The reaction was then cooled to room temperature and ethyl iodide (22,7 mL, 218 mmol) was added. The reaction was stirred at room temperature for 1 hour after which time 1HNMR of an aliquot showed complete reaction. The reaction mixture was then diluted with water (15 volumes) and the resulting aqueous layer was extracted with ethyl acetate (3 X 150 mL). The organics were combined, washed with 1 N HCI and water. The organic phase was dried over anhydrous sodium sulfate and concentrated in vacuo to give 19. 4 g of an orange solid (7, but with alternate amine) which was used without further purification.

Reference： [1]Patent: WO2005/60967,2005,A1 .Location in patent: Page/Page column 16-17

33
[ 106429-57-6 ]
[ 106429-58-7 ]

Yield	Reaction Conditions	Operation in experiment
16.2 g (77%)	With diisobutylaluminium hydride; In tetrahydrofuran; toluene;	(b) 2,3-Dihydro-2-oxo-5-hydroxymethyl-1H-benzimidazole (20b) 24.6 g (0.128 mol) of 20a are suspended in THF and stirred with 624.8 ml (0.768 mol) of DIBAL (20% strength solution in toluene) at -70 C. overnight in analogy to Example 1a. Yield: 16.2 g (77%). C8 H8 N2 O2 (164.2). NMR (DMSO): delta=4.48 (s, 2H), 5.12 (broad s, 1H), 6.91 (s, 2H), 6.98 (s, 1H), 10.61 (broad s, 2H) ppm.

Reference： [1]Patent: US4748163,1988,A

Yield	Reaction Conditions	Operation in experiment
7.78 g (80%)		(1) To a solution of 7.86 g (40.9 mmol) of 1,3-dihydro-2-oxo-1 H-benzimidazole-5-carboxylic acid methyl ester obtained according to the known method (Japanese Published Unexamined Patent Application No. 207388/86) in 100 ml of acetic anhydride was added 3.46 ml (86.4 mmol) of fuming nitric acid, followed by stirring at 0 C. for 3.5 hours. The reaction mixture was poured into ice-cold water, and the precipitated crystals were collected by filtration, washed with water, and dried to give 7.78 g (80%) of 1,3-dihydro-6-nitro-2-oxo-2H-benzimidazole-5-carboxylic acid methyl ester.

35
[ 106429-57-6 ]
[ 683242-75-3 ]

Yield	Reaction Conditions	Operation in experiment
95%		2-oxo- 2,3-dihydro-1 /-/-benzoimidazole-5-carboxylic acid methyl ester (3.00 g, 15.6 mmol) and phosphorus oxychloride (30 ml_) were combined and heated to 100 0C for 48 h. The mixture was cooled to 23 0C and concentrated under reduced pressure. The residue was cooled to 0 0C, and cold, saturated aqueous NaHCO3 (60 ml_) was added cautiously. After stirring at 23 0C for 15 min, the mixture was sonicated and the resulting residue was filtered to yield the titled compound (3.13 g, 95%), which was used in the next step without further purification. MS (ESI/CI): mass calcd. for C9H7CIN2O2, 210.02; m/z found, 211.0 [M+H]+.
73%	With trichlorophosphate; at 100℃; for 16h;Inert atmosphere;	To a solution of methyl 3,4-diaminobenzoate (2 g, 12.0 mmol) in DMF(10 mL) was added l-[(lH-imidazol-l-yl) carbonyl]-lH-imidazole (1.95 g, 12.0 mmol) at room temperature. The mixture was stirred at room temperature under nitrogen atmosphere for 3 h at which time the resulting suspension was filtered. The filter cake was washed with EtOH (20 mL) and dried under vacuum to afford methyl 2-oxo-2,3-dihydro-lH-l,3-benzodiazole-5- carboxylate (1.5 g, 7.8 mmol, yield 65%) as a brown solid: LCMS (ESI) calc'd C9H8N2O3 for [M+H]+: 193, found 193; 1H MR (300 MHz, DMSO-d) delta ppm 11.06 (s, 1H), 10.89 (s, 1H), 7.63 (d, J= 8.2, 1H), 7.47 (s, 1H), 7.02 (d, J= 8.2 Hz, 1H), 3.82 (s, 3H).
72%	With trichlorophosphate; for 7h;Inert atmosphere; Reflux;	A suspension of benzimidazolone 2 (25.0 g, 0.130 mol, 1 eq) in POCl3 (150 mL) was heated to reflux for 7 h. The excess of POCl3 was evaporated and the residue was neutralized with saturated NaHCO3 solution. The precipitate was collected by filtration and dried in vacuo. The aqueous phase was extracted with DCM, dried over MgSO4 and the solvent was removed under reduced pressure. The light brown solids obtained this way were of high purity and could be used in the next step without further purification (19.7 g, 93.6 mmol, 72 %).

Reference： [1]Patent: WO2009/134750,2009,A1 .Location in patent: Page/Page column 139
[2]Patent: WO2019/55540,2019,A1 .Location in patent: Paragraph 0200
[3]Molecules,2019,vol. 24
[4]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 5010 - 5014
[5]Cell Chemical Biology,2018,vol. 25,p. 677 - 12,690

36
[ 106429-57-6 ]
[ 106-95-6 ]
[ 1246685-31-3 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium tert-butylate; In ISOPROPYLAMIDE; at 20℃; for 2h;	Potassium tert-butoxide (2.57 g) was added to a solution of 2-oxo-2,3-dihydro-1H-benzoimidazole-5-carboxylic acid methyl ester (2 g) in DMA (30 ml). Allyl bromide (2 ml) was added, and the mixture was stirred for 2 h at room temperature. The mixture was acidified with 2N aqueous HCl and then extracted with EtOAc. The combined organic layers were dried over Na2SO4 and then concentrated to an oil. The residue was purified by flash chromatography (SiO2, EtOAc/heptane 1:2) to give the title compound (2.2 g) as a yellow oil. MS (m/e)=273.2 [M+H+].

Reference： [1]Patent: US2010/249124,2010,A1 .Location in patent: Page/Page column 62

37
methyl 3,4-diaminobenzoate dihydrochloride [ No CAS ]
[ 57-13-6 ]
[ 106429-57-6 ]

Yield	Reaction Conditions	Operation in experiment
97%		Methyl 3,4-diaminobenzoate dihydrochloride (20 g, 0.08 mol) was mixed with urea (6.54 g, 0.11 mol). Reaction mixture was heated at 150 C. for 7 hours. After cooling powder was suspended in water (400 ml) and pH of the last one was adjusted to 0.45 with hydrochloric acid. Precipitate was filtered and rinsed with water and hydrochloric acid (pH=1.5). Obtained filter cake was dried at 100 C. Yield 15.7 g (97%).

Reference： [1]Patent: US2010/279122,2010,A1 .Location in patent: Page/Page column 16

38
[ 106429-57-6 ]
2-[3,5-bis(trifluoromethyl)phenyl]-N-hydroxy-1H-benzimidazole-6-carboxamide [ No CAS ]

Reference： [1]Patent: WO2016/180472,2016,A1

39
[ 106429-57-6 ]
2-bromo-1H-benzimidazole-6-carboxylic acid [ No CAS ]

Reference： [1]Patent: WO2016/180472,2016,A1

40
[ 106429-57-6 ]
methyl 2-bromo-1H-benzimidazole-6-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
100%	With Pyridine hydrobromide; phosphorus(V) oxybromide; In ethyl acetate; for 168h;Reflux;	<strong>[106429-57-6]methyl 2-oxo-2,3-dihydro-1H-1,3-benzimidazole-5-carboxylate</strong> (1.3 g, 6.6 mmol), pyridine hydrobromide (1.0 g, 6.6 mmol) and phosphorous oxybromide (3.7 g, 13 mmol) were mixed in EtOAc (100 ml). The reaction mixture was stirred at reflux for 7 d. Water was added. The organic phase was washed with NaHC03 (sat., aq), dried over MgS04, filtered and concentrated. The intermediate methyl 2-bromo-1H-benzimidazole-6-carboxylate was obtained in 100% yield (1.6 g). MS (ESI+) m/z 255 [M+H]+. HPLC purity: 95%. 1H NMR (600 MHz, MeOD- ) delta ppm 8.21 (s, 1 H) 7.96 (dd, J=8.55, 1.53 Hz, 1 H) 7.58 (d, J=8.55 Hz, 1 H) 3.93 (s, 3 H)

Reference： [1]Patent: WO2016/180472,2016,A1 .Location in patent: Page/Page column 63

41
[ 106429-57-6 ]
C₁₆H₈F₆N₂O₂ [ No CAS ]

Reference： [1]Patent: WO2016/180472,2016,A1

42
[ 106429-57-6 ]
N-hydroxy-2-(phenylamino)-1Hbenzo[d]imidazole-6-carboxamide [ No CAS ]

Reference： [1]Patent: WO2017/108282,2017,A1

43
[ 106429-57-6 ]
C₁₅H₁₃N₃O₂ [ No CAS ]

Reference： [1]Patent: WO2017/108282,2017,A1

44
[ 106429-57-6 ]
(4-(2-fluorobenzyl)piperazin-1-yl)(2-morpholino-1H-benzo[d]imidazol-5-yl)methanone [ No CAS ]

Reference： [1]Cell Chemical Biology,2018,vol. 25,p. 677 - 12,690

45
[ 106429-57-6 ]
methyl 2-morpholino-1H-benzo[d]imidazole-6-carboxylate [ No CAS ]

Reference： [1]Cell Chemical Biology,2018,vol. 25,p. 677 - 12,690

46
[ 106429-57-6 ]
2-morpholino-1H-benzo[d]imidazole-6-carboxylic acid [ No CAS ]

Reference： [1]Cell Chemical Biology,2018,vol. 25,p. 677 - 12,690

47
[ 106429-57-6 ]
[ 1193385-78-2 ]

Reference： [1]Patent: WO2009/134750,2009,A1

48
[ 106429-57-6 ]
[ 1193384-85-8 ]

Reference： [1]Patent: WO2009/134750,2009,A1

49
[ 106429-57-6 ]
[ 1193384-82-5 ]

Reference： [1]Patent: WO2009/134750,2009,A1

50
[ 106429-57-6 ]
[ 1193384-83-6 ]

Reference： [1]Patent: WO2009/134750,2009,A1

51
[ 106429-57-6 ]
[ 1193385-76-0 ]

Reference： [1]Patent: WO2009/134750,2009,A1

52
[ 106429-57-6 ]
[ 1193384-86-9 ]

Reference： [1]Patent: WO2009/134750,2009,A1

53
[ 106429-57-6 ]
[ 1193384-84-7 ]

Reference： [1]Patent: WO2009/134750,2009,A1

54
[ 3987-92-6 ]
benzene-1,3,5-triyl triformate [ No CAS ]
[ 106429-57-6 ]

Reference： [1]European Journal of Organic Chemistry,2019,vol. 2019,p. 5161 - 5164

55
[ 36692-49-6 ]
[ 57-13-6 ]
[ 106429-57-6 ]

Yield	Reaction Conditions	Operation in experiment
92%	In N,N-dimethyl-formamide; for 3h;Inert atmosphere; Reflux;	A suspension of methyl 3,4-diaminobenzoate 1 (25.0 g, 0.151 mol, 1 eq) and urea (27.2 g, 0.453 mol, 3 eq) in DMF (200 mL) was heated to reflux for 3 h. The solvent was removed under reduced pressure and the residue was suspended in water (200 mL). The solid was collected by filtration, repeatedly washed with water and dried in vacuo to obtain a light brown solid. The crude product obtained this way was of high purity and could be used in the next step without further purification (26.7 g, 0.139 mol, 92 %).

Reference： [1]Molecules,2019,vol. 24

56
[ 106429-57-6 ]
N¹-(2-((1H-benzo[d]imidazol-2-yl)amino)ethyl)-N₁-(2-aminoethyl)-N₂-(1H-benzo[d]imidazol-2-yl)ethane-1,2-diamine [ No CAS ]

Reference： [1]Molecules,2019,vol. 24

57
[ 106429-57-6 ]
methyl 2-((2-(bis(2-((1H-benzo[d]imidazol-2-yl)amino)ethyl)amino)ethyl)amino)-1H-benzo[d]imidazole-5-carboxylate [ No CAS ]
n-butyl 2-((2-(bis(2-((1H-benzo[d]imidazol-2-yl)amino)ethyl)amino)ethyl)amino)-1H-benzo[d]imidazole-5-carboxylate [ No CAS ]

Reference： [1]Molecules,2019,vol. 24

58
[ 106429-57-6 ]
n-butyl 2-((2-(bis(2-((1H-benzo[d]imidazol-2-yl)amino)ethyl)amino)ethyl)amino)-1H-benzo[d]imidazole-5-carboxylate [ No CAS ]

Reference： [1]Molecules,2019,vol. 24

59
[ 106429-57-6 ]
2-((2-(bis(2-((1H-benzo[d]imidazol-2-yl)amino)ethyl)amino)ethyl)amino)-1H-benzo[d]imidazole-5-carboxylic acid [ No CAS ]

Reference： [1]Molecules,2019,vol. 24
[2]Molecules,2019,vol. 24

60
[ 106429-57-6 ]
C₂₈H₃₀N₁₀O₂*C₆H₃N₃O₇ [ No CAS ]

Reference： [1]Molecules,2019,vol. 24
[2]Molecules,2019,vol. 24

61
[ 50541-93-0 ]
[ 106429-57-6 ]
N-(1-benzylpiperidin-4-yl)-2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
46%	With trimethylaluminum; In toluene; at 110℃; for 2h;Inert atmosphere;	To a stirred suspension of methyl 2-oxo-2,3-dihydro-lH-benzo[d]imidazole-5- carboxylate57 (100 mg) and l-benzylpiperidin-4-amine181 (119 mg) in toluene (2 ml) under argon was added dropwise trimethylaluminum (520 mu, 2 M solution in toluene) to give a brown solution. The reaction mixture was stirred at 110 C for 2 h. LC-MS analysis indicated that the reaction was complete. The reaction mixture was quenched by dropwise addition to water (10 ml). THF (50 ml) was then added. The resulting mixture was stirred at room temperature for 1 h. The mixture was then washed twice with saturated brine. The organic layer was dried over Na2S04 and concentrated in vacuo. The crude material was triturated in EtOAc (4 ml), then filtered through sintered glass, washing with EtOAc (2 x) and then with Et20 (2 x). The solid crystals were dried in vacuo to afford 124 mg of an off-white solid. The impure solid was triturated with methanol (5 ml), then filtered through sintered glass, washing with methanol (1 x), and then with Et20 (2 x). The crystalline product was dried in vacuo to afford N-(l- benzylpiperidin-4-yl)-2-oxo-2,3-dihydro-lH-benzo[d]imidazole-5-carboxamide (83 mg, 46%) as a white solid. MS (ISP): 351.1 ([M+H]+).

Reference： [1]Patent: WO2019/43217,2019,A1 .Location in patent: Page/Page column 149; 150

62
[ 106429-57-6 ]
[ 933710-78-2 ]

Reference： [1]Patent: WO2019/55540,2019,A1

63
[ 106429-57-6 ]
[ 99122-17-5 ]

Reference： [1]Patent: WO2019/55540,2019,A1

64
[ 106429-57-6 ]
[ 74-88-4 ]
[ 222424-21-7 ]

Yield	Reaction Conditions	Operation in experiment
		Take 2-oxo-2,3-dihydro-1H-benzo [d] imidazole-5-carboxylic acid methyl ester (1g, 5.2mmol), add it to the eggplant-shaped bottle, and then add DMF,Add sodium hydride (0.2 g, 10.4 mmol) under ice bath,After stirring for half an hour, potassium iodide (1.8 g, 13.0 mmol) was added dropwise to react at room temperature for 5 hours;After the reaction, add water, extract with dichloromethane, wash with brine, dry the organic layer, recrystallize, suction filter, and dry the filter cake under infrared.A white solid was obtained with a yield of 64%.

Reference： [1]Journal of Enzyme Inhibition and Medicinal Chemistry,2020,vol. 35,p. 330 - 343
[2]Patent: CN110776494,2020,A .Location in patent: Paragraph 0049; 0055; 0058-0059

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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]}	{[ getRatePrice(item.pr_usd, 1,1) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]}	{[ item.pr_usastock ]}	Inquiry -	{[ item.pr_chinastock ]}	Inquiry -

Physical hazards
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
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H320	Causes eye irritation
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H332	Harmful if inhaled
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Code	Phrase
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. 106429-57-6 ] {[proInfo.proName]}

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[ 106429-57-6 ] Synthesis Path-Upstream 1~3

[ 106429-57-6 ] Synthesis Path-Downstream 1~64

Related Functional Groups of [ 106429-57-6 ]

Amides

Esters

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Benzimidazoles

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[ 106429-57-6 ]

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[ 106429-57-6 ]