[ CAS No. 40332-16-9 ]

Name: 40332-16-9|2-(1H-Benzo[d]imidazol-1-yl)acetic acid|97%
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Quality Control of [ 40332-16-9 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 40332-16-9 ]

CAS No. :	40332-16-9	MDL No. :	MFCD00956879
Formula :	C₉H₈N₂O₂	Boiling Point :	406.3°C at 760 mmHg
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	176.17 g/mol	Pubchem ID :	-
Synonyms :

Safety of [ 40332-16-9 ]

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 [ 40332-16-9 ]

* 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 [ 40332-16-9 ]

[ 40332-16-9 ] Synthesis Path-Downstream 1~29

1
[ 51-17-2 ]
[ 79-11-8 ]
[ 40332-16-9 ]

Yield	Reaction Conditions	Operation in experiment
63%	In chloroform; acetone for 6h; Heating;
	With sodium hydroxide

Reference： [1]Halwe, Kirti; Srivastava, Santosh Kumar [Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1994, vol. 33, # 7, p. 710 - 713]
[2]Irving; Weber [Journal of the Chemical Society, 1959, p. 2296]

2
[ 55175-50-3 ]
[ 40332-16-9 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride
	With sodium hydroxide In ethanol for 0.25h; Heating;
	With potassium hydroxide In water; acetone Reflux;

Reference： [1]Cacace et al. [Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1957, vol. <8> 22, p. 510,512]
[2]Pellicciari; Fringuelli; Natalini; Brucato; Contessa [Archiv der Pharmazie, 1985, vol. 318, # 5, p. 393 - 399]
[3]Kazek, Grzegorz; Ślusarczyk, Marietta; Bryła, Adrian; Chło-Rzepa, Grażyna; Zygmunt, Małgorzata [Acta Poloniae Pharmaceutica, 2020, vol. 77, # 1, p. 113 - 119]

3
[ 110-91-8 ]
[ 40332-16-9 ]
[ 68242-84-2 ]

Yield	Reaction Conditions	Operation in experiment
	With dicyclohexyl-carbodiimide

Reference： [1]Rida; Shamsel-Dine; Eshba [Pharmazie, 1978, vol. 33, # 8, p. 505 - 506]

4
[ 40332-16-9 ]
[ 157198-80-6 ]

Yield	Reaction Conditions	Operation in experiment
85%	With thionyl chloride In chloroform; acetone for 8h; Heating;
	With oxalyl dichloride for 5h; Ambient temperature;
	With thionyl chloride In N,N-dimethyl-formamide at 20℃; for 1h;	2 To a solution of (1H-benzimidazol-1-yl)acetic acid (1 g, 5.68 mmol) (Example 1B) in N,N-dimethylformamide (25 mL) was added thionyl chloride (0.4 mL, 5.56 mmol) drop-wise and the reaction mixture stirred at room temperature for 1 h. 6-Phenyl-pyridin-2-ylamine (5.46 mmol) and pyridine (4 mL) were then added to the reaction mixture and stirred at room temperature for 17 h. The reaction mixture was then concentrated in vacuo and dichloromethane was added and transferred to a separating funnel where the organics were washed with 0.1M hydrochloric acid and 10% ammonium hydroxide solution. The organic layers were combined and washed with saturated aqueous sodium chloride, dried (Mg2SO4), filtered and concentrated in vacuo. The residue was then purified by column chromatography using silica and eluding with 0-10% methanol in dichloromethane, affording the title compound. 1H NMR (400 MHz, CD3OD) δ ppm 5.29 (2H, s), 7.28-7.35 (2H, m), 7.39-7.48 (3H, m), 7.54 (1H, d, J=7.2 Hz), 7.62 (1H, d, J=7.7 Hz), 7.71 (1H, d, J=7.3 Hz), 7.81 (1H, t, J=7.9 Hz), 7.98 (1H, br d), 8.05 (2H, d, J=7.3 Hz), 8.23 (1H, s). MS (ES) m/z: 329.1 [M+H].

Reference： [1]Halwe, Kirti; Srivastava, Santosh Kumar [Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1994, vol. 33, # 7, p. 710 - 713]
[2]Pellicciari; Fringuelli; Natalini; Brucato; Contessa [Archiv der Pharmazie, 1985, vol. 318, # 5, p. 393 - 399]
[3]Current Patent Assignee: MERCK & CO INC - US2007/112034, 2007, A1 Location in patent: Page/Page column 5

5
[ 40332-16-9 ]
[ 6340-03-0 ]

Yield	Reaction Conditions	Operation in experiment
76%	With lithium aluminium tetrahydride In tetrahydrofuran at 20℃; for 5h;
76%	With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 5h;	11 This example demonstrates a synthesis of benzotriazol-1-yl-ethanol (93) used in the preparation of compounds in an embodiment of the invention. See Figure 3. [0123] Procedure used for the preparation of 93 from 91 is similar to those used for the preparation of 92 from 90; amorphous solid, the yield is 59 %. 1H NMR (CDCl3) δ (IH, d with small coupling, J= 8.5 Hz), 7.61 (IH, d with small coupling, J= 8.2 Hz), 7.50 (IH, ddd, J= 1.1, 7.0 and 8.1 Hz), 7.36 (IH, ddd, J= 1.2, 6.9 and 8.1 Hz), 4.75 (2H, t, J= 5.1 Hz), 4.25 (2H, dd, J= 5.9 and 10.3 Hz), 2.55 (IH, t, J= 6.0 Hz); HRMS (ESI-MS m/z) calcd for C8Hi0N3O 164.0824 found 164.0812.

Reference： [1]Adachi, Hayamitsu; Palaniappan, Krishnan K.; Ivanov, Andrei A.; Bergman, Nathaniel; Gao, Zhan-Guo; Jacobson, Kenneth A. [Journal of Medicinal Chemistry, 2007, vol. 50, # 8, p. 1810 - 1827]
[2]Current Patent Assignee: GOVERNMENT OF THE UNITED STATES; UNIVERSITY OF SOUTH ALABAMA - WO2009/6089, 2009, A2 Location in patent: Page/Page column 28

6
[ 40332-16-9 ]
2-(3"-(benzoimidazole-1"-yl)ethyloxy)adenosine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: 76 percent / lithium aluminum hydride / tetrahydrofuran / 5 h / 20 °C 2: 88 percent / iodine; imidazole; triphenylphosphine / diethyl ether; acetonitrile / 2 h / 0 °C 3: 51 percent / Cs₂CO₃ / dimethylformamide / 20 °C 4: 57 percent / NH₃ / ethanol / 110 - 120 °C

7
[ 40332-16-9 ]
[ 936252-87-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: 76 percent / lithium aluminum hydride / tetrahydrofuran / 5 h / 20 °C 2: 88 percent / iodine; imidazole; triphenylphosphine / diethyl ether; acetonitrile / 2 h / 0 °C 3: 51 percent / Cs₂CO₃ / dimethylformamide / 20 °C

8
[ 40332-16-9 ]
[ 861784-06-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 76 percent / lithium aluminum hydride / tetrahydrofuran / 5 h / 20 °C 2: 88 percent / iodine; imidazole; triphenylphosphine / diethyl ether; acetonitrile / 2 h / 0 °C

9
[ 40332-16-9 ]
Benzoimidazol-1-yl-acetic acid phenyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 85 percent / SOCl₂ / CHCl₃; acetone / 8 h / Heating 2: 58 percent / 4N aq. KOH / acetone / 4 h / Ambient temperature