[ CAS No. 5993-91-9 ] {[proInfo.proName]}

Name: 5993-91-9|(1H-Benzo[d]imidazol-2-yl)methanamine dihydrochloride|98%
Brand: Ambeed
SKU: A227236
Price: 5.0 USD
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2D 3D

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Quality Control of [ 5993-91-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 5993-91-9 ]

Product Details of [ 5993-91-9 ]

CAS No. :	5993-91-9	MDL No. :	MFCD00150073
Formula :	C₈H₁₁Cl₂N₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HAEYZZSSSUIZAN-UHFFFAOYSA-N
M.W :	220.10	Pubchem ID :	2723957
Synonyms :

Calculated chemistry of [ 5993-91-9 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.7
TPSA :	54.7 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.244 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.312 mg/ml ; 0.00142 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.256 mg/ml ; 0.00116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Safety of [ 5993-91-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 5993-91-9 ]

* 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.

Upstream synthesis route of [ 5993-91-9 ]
Downstream synthetic route of [ 5993-91-9 ]

[ 5993-91-9 ] Synthesis Path-Upstream 1~3

1
[ 5993-91-9 ]
[ 5805-57-2 ]

Reference： [1] Patent: EP1135374, 2006, B1, . Location in patent: Page/Page column 22

2
[ 95-54-5 ]
[ 56-40-6 ]
[ 5993-91-9 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 9, p. 2420 - 2428
[2] European Journal of Medicinal Chemistry, 2010, vol. 45, # 7, p. 3035 - 3046
[3] Journal of the Chemical Society - Dalton Transactions, 1997, # 16, p. 2799 - 2812
[4] Applied Organometallic Chemistry, 2015, vol. 29, # 10, p. 661 - 667
[5] Australian Journal of Chemistry, 1983, vol. 36, # 11, p. 2317 - 2325
[6] Synthesis and Reactivity in Inorganic, Metal-Organic and Nano-Metal Chemistry, 2013, vol. 43, # 1, p. 46 - 56
[7] Medicinal Chemistry Research, 2013, vol. 22, # 2, p. 707 - 725
[8] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 15, p. 4591 - 4599

3
[ 30770-21-9 ]
[ 5993-91-9 ]

Reference： [1] Medicinal Chemistry Research, 2005, vol. 14, # 2, p. 57 - 73

[ 5993-91-9 ] Synthesis Path-Downstream 1~88

1
[ 19645-78-4 ]
[ 5993-91-9 ]
[ 92809-92-2 ]

Reference： [1]Monatshefte fur Chemie,1984,vol. 115,p. 757 - 764

2
[ 3392-12-9 ]
[ 5993-91-9 ]
{(S)-1-[(1H-Benzoimidazol-2-ylmethyl)-carbamoyl]-2-methyl-propyl}-carbamic acid tert-butyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 2852 - 2857

3
[ 3392-08-3 ]
[ 5993-91-9 ]
[ 126410-67-1 ]

Reference： [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 2852 - 2857

4
[ 2973-19-5 ]
[ 5993-91-9 ]
[ 155797-25-4 ]

Reference： [1]Journal of the Chemical Society, Dalton Transactions,1994,p. 1219 - 1226

5
[ 2973-19-5 ]
[ 5993-91-9 ]
[ 155797-28-7 ]

Reference： [1]Journal of the Chemical Society, Dalton Transactions,1994,p. 1219 - 1226

6
[ 2973-19-5 ]
[ 5993-91-9 ]
[ 155797-29-8 ]

Reference： [1]Journal of the Chemical Society, Dalton Transactions,1994,p. 1219 - 1226

7
[ 13139-16-7 ]
[ 5993-91-9 ]
[ 126410-67-1 ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 941 - 952

8
[ 73730-97-9 ]
[ 5993-91-9 ]
[ 92809-99-9 ]

Reference： [1]Monatshefte fur Chemie,1984,vol. 115,p. 757 - 764

9
[ 5993-91-9 ]
[ 201152-47-8 ]
{(S)-[(1H-Benzoimidazol-2-ylmethyl)-carbamoyl]-phenyl-methyl}-carbamic acid tert-butyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 2852 - 2857

10
[ 5993-91-9 ]
[ 622-78-6 ]
[ 77523-98-9 ]

Reference： [1]Pharmazie,1986,vol. 41,p. 475 - 478

11
[ 5993-91-9 ]
[ 90-02-8 ]
2-<<(1H-benzimidazol-2-ylmethyl)imino>methyl>phenol [ No CAS ]

Reference： [1]Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical,1990,vol. 29,p. 192 - 194

12
[ 5993-91-9 ]
[ 90-02-8 ]
N-(benzimidazol-2-ymethyl)salicylideneimine [ No CAS ]

Reference： [1]Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical,1986,vol. 25,p. 141 - 146
[2]Journal of the Chemical Society, Dalton Transactions,1996,p. 2519 - 2525
[3]Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,2014,vol. 121,p. 70 - 76

13
[ 5993-91-9 ]
[ 103-72-0 ]
[ 77523-95-6 ]

Reference： [1]Pharmazie,1986,vol. 41,p. 475 - 478
[2]Medicinal Chemistry Research,2013,vol. 22,p. 707 - 725

14
[ 5993-91-9 ]
[ 2131-55-7 ]
[ 89334-46-3 ]

Reference： [1]Medicinal Chemistry Research,2013,vol. 22,p. 707 - 725
[2]Pharmazie,1986,vol. 41,p. 475 - 478

15
[ 30770-21-9 ]
[ 5993-91-9 ]

Reference： [1]Medicinal Chemistry Research,2005,vol. 14,p. 57 - 73

16
[ 61350-60-5 ]
[ 5993-91-9 ]
2-[N-[N-benzyloxycarbonyl-(S)-prolyl]aminomethyl]-1H-benzoimidazole [ No CAS ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 7793 - 7796

17
[ 5993-91-9 ]
N-perchloroethenylbenzimidoyl chloride [ No CAS ]
1-(dichloromethylene)-3-phenyl-4,5-dihydro-1H-[1,3,5]triazepino[1,7-a]benzimidazole [ No CAS ]

Reference： [1]Synthesis,2006,p. 2323 - 2326

18
[ 5993-91-9 ]
4-methyl-<i>N</i>-(1,2,2-trichloro-vinyl)-benzimidoyl chloride [ No CAS ]
1-(dichloromethylene)-3-(4-methylphenyl)-4,5-dihydro-1H-[1,3,5]triazepino[1,7-a]benzimidazole [ No CAS ]

Reference： [1]Synthesis,2006,p. 2323 - 2326

19
C₉H₄Cl₅N [ No CAS ]
[ 5993-91-9 ]
3-(4-chlorophenyl)-1-(dichloromethylene)-4,5-dihydro-1H-[1,3,5]triazepino[1,7-a]benzimidazole [ No CAS ]

Reference： [1]Synthesis,2006,p. 2323 - 2326

20
[ 940938-62-5 ]
[ 5993-91-9 ]
C₁₆H₁₃N₅OS [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 4982 - 4986

21
[ 945403-19-0 ]
[ 5993-91-9 ]
C₁₇H₁₅N₅O₃S₂ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 4982 - 4986

22
[ 959972-78-2 ]
[ 5993-91-9 ]
C₁₇H₁₂N₆OS [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 4982 - 4986

23
[ 945404-21-7 ]
[ 5993-91-9 ]
C₁₇H₁₅N₅O₂S [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 4982 - 4986

24
[ 959972-77-1 ]
[ 5993-91-9 ]
C₁₇H₁₅N₅O₂S [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 4982 - 4986

25
[ 959972-76-0 ]
[ 5993-91-9 ]
C₁₇H₁₅N₅O₂S [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 4982 - 4986

26
[ 5993-91-9 ]
2-[N-[(S)-prolyl]aminomethyl]-1H-benzoimidazole [ No CAS ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 7793 - 7796

27
[ 95-54-5 ]
hydroxymethyl JandaJel^TM resin-bound 2-pyridyl ester [ No CAS ]
[ 5993-91-9 ]

Reference： [1]Medicinal Chemistry Research,2005,vol. 14,p. 57 - 73

28
[ 5993-91-9 ]
[ 135832-61-0 ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 941 - 952

29
[ 5993-91-9 ]
2-<<<N-(5(S)-amino-6-cyclohexyl-3(R),4(R)-dihydroxy-2(R)-isopropylhexanoyl)-L-isoleucyl>amino>methyl>benzimidazole [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 941 - 952

30
[ 5993-91-9 ]
N-((1S,2R,3R,4R)-4-{(S)-1-[(1H-Benzoimidazol-2-ylmethyl)-carbamoyl]-2-methyl-butylcarbamoyl}-1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl)-benzamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 941 - 952

31
[ 5993-91-9 ]
2-<<<N-<2(R)-<5(R)-<1(S)-<(tert-butyloxycarbonyl)amino>-2-cyclohexylethyl>-2,2-dimethyl-4(R)-dioxolanyl>-3-methylbutanoyl>-L-isoleucyl>amino>methyl>benzimidazole [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 941 - 952

32
[ 5993-91-9 ]
(2R,3R,4R,5S)-6-Cyclohexyl-3,4-dihydroxy-2-isopropyl-5-[3-(2-phenoxy-ethoxy)-propionylamino]-hexanoic acid {(S)-1-[(1H-benzoimidazol-2-ylmethyl)-carbamoyl]-2-methyl-butyl}-amide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 941 - 952

33
[ 5993-91-9 ]
2-<<<N-(5(S)-<<2-(thiophenoxymethoxy)benzoyl>-amino>-6-cyclohexyl-3(R),4(R)-dihydroxy-2(R)-isopropylhexanoyl)-L-isoleucyl>amino>methyl>benzimidazole [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 941 - 952

34
[ 5993-91-9 ]
3-Phenylsulfanylmethoxy-pyridine-2-carboxylic acid ((1S,2R,3R,4R)-4-{(S)-1-[(1H-benzoimidazol-2-ylmethyl)-carbamoyl]-2-methyl-butylcarbamoyl}-1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl)-amide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 941 - 952

35
[ 5993-91-9 ]
N-((1S,2R,3R,4R)-4-{(S)-1-[(1H-Benzoimidazol-2-ylmethyl)-carbamoyl]-2-methyl-butylcarbamoyl}-1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl)-2-[2-(2-methoxy-ethoxy)-ethoxy]-benzamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 941 - 952

36
[ 5993-91-9 ]
N-((1S,2R,3R,4R)-4-{(S)-1-[(1H-Benzoimidazol-2-ylmethyl)-carbamoyl]-2-methyl-butylcarbamoyl}-1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl)-2-(2-phenoxy-ethoxy)-benzamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 941 - 952

37
[ 5993-91-9 ]
3-[2-(2-Methoxy-ethoxy)-ethoxy]-pyridine-2-carboxylic acid ((1S,2R,3R,4R)-4-{(S)-1-[(1H-benzoimidazol-2-ylmethyl)-carbamoyl]-2-methyl-butylcarbamoyl}-1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl)-amide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 941 - 952

38
[ 5993-91-9 ]
3-(2-Phenoxy-ethoxy)-pyridine-2-carboxylic acid ((1S,2R,3R,4R)-4-{(S)-1-[(1H-benzoimidazol-2-ylmethyl)-carbamoyl]-2-methyl-butylcarbamoyl}-1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl)-amide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 941 - 952

39
[ 5993-91-9 ]
N-((1S,2R,3R,4R)-4-{(S)-1-[(1H-Benzoimidazol-2-ylmethyl)-carbamoyl]-2-methyl-butylcarbamoyl}-1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl)-4-methyl-2-(2-phenoxy-ethoxy)-benzamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 941 - 952

40
[ 5993-91-9 ]
N-((1S,2R,3R,4R)-4-{(S)-1-[(1H-Benzoimidazol-2-ylmethyl)-carbamoyl]-2-methyl-butylcarbamoyl}-1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl)-2-{2-[2-(2-methoxy-ethoxy)-ethoxy]-ethoxy}-benzamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 941 - 952

41
[ 5993-91-9 ]
3-{2-[2-(2-Methoxy-ethoxy)-ethoxy]-ethoxy}-pyridine-2-carboxylic acid ((1S,2R,3R,4R)-4-{(S)-1-[(1H-benzoimidazol-2-ylmethyl)-carbamoyl]-2-methyl-butylcarbamoyl}-1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl)-amide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 941 - 952

42
[ 5993-91-9 ]
[ 92810-03-2 ]

Reference： [1]Monatshefte fur Chemie,1984,vol. 115,p. 757 - 764

43
[ 5993-91-9 ]
[ 105192-15-2 ]

Reference： [1]Pharmazie,1986,vol. 41,p. 475 - 478

44
[ 5993-91-9 ]
[ 108784-89-0 ]

Reference： [1]Pharmazie,1986,vol. 41,p. 475 - 478

45
[ 5993-91-9 ]
[ 89334-78-1 ]

Reference： [1]Pharmazie,1986,vol. 41,p. 475 - 478

46
[ 5993-91-9 ]
[ 108784-87-8 ]

Reference： [1]Pharmazie,1986,vol. 41,p. 475 - 478

47
[ 5993-91-9 ]
[ 89334-77-0 ]

Reference： [1]Pharmazie,1986,vol. 41,p. 475 - 478

48
[ 5993-91-9 ]
[ 108784-90-3 ]

Reference： [1]Pharmazie,1986,vol. 41,p. 475 - 478

49
[ 5993-91-9 ]
[ 108784-91-4 ]

Reference： [1]Pharmazie,1986,vol. 41,p. 475 - 478

50
[ 5993-91-9 ]
[ 89334-73-6 ]

Reference： [1]Pharmazie,1986,vol. 41,p. 475 - 478

51
[ 5993-91-9 ]
[ 89334-79-2 ]

Reference： [1]Pharmazie,1986,vol. 41,p. 475 - 478

52
[ 5993-91-9 ]
[ 108784-88-9 ]

Reference： [1]Pharmazie,1986,vol. 41,p. 475 - 478

53
(3R,S)-3-(9-fluorenylmethoxycarbonylamino)-3-phenyl-propanoic acid [ No CAS ]
[ 2905-24-0 ]
[ 87199-16-4 ]
[ 5993-91-9 ]
(3R,S)-3-(3'-[(1H-benzoimidazol-2-ylmethyl)-amino]-methyl}-biphenyl-3-sulfonylamino)-3-phenyl-propanoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		1.2 g of polystyrene Wang resin (Rapp-Polymere, Tuebingen; loading 1.08 mmol/g) are swollen in dimethylformamide (DMF). The solvent is filtered off with suction and a solution of 904 mg of (3R,S)-3-(9-fluorenylmethoxycarbonylamino)-3-phenyl-propanoic acid (amino acid reagent) in 9 ml of dimethylformamide (DMF) is added. After shaking at room temperature for 15 min, the suspension is treated with 345 mul of pyridine and 543 mg of 2,6-dichlorobenzoyl chloride. It is shaken overnight at room temperature. The resin is then washed with dimethylformamide (DMF), methanol and dichloromethane. The resin is treated with 15 ml of a 20% strength piperidine solution in dimethylformamide (DMF) and shaken at room temperature for 10 min. It is then washed 3 times with dimethylformamide (DMF) and a further 15 ml of a 20% strength piperidine solution in dimethylformamide (DMF) are added. After shaking for 20 min, it is washed with dimethylformamide (DMF) and tetrahydrofuran (THF). The resin is treated with a solution of 452 ml of diisopropylethylamine in 5 ml of tetrahydrofuran (THF) and a solution of 431 mg of 3-bromobenzenesulfonyl chloride in 5 ml of tetrahydrofuran (THF). It is shaken overnight at room temperature. The resin is then washed with dimethylformamide (DMF), methanol and tetrahydrofuran (THF). The resin is suspended in 9 ml of xylene, treated with 1.55 g of 3-formylbenzeneboronic acid (boronic acid reagent) and a solution of 2.2 g of sodium carbonate in 9 ml of water and shaken for 5 min at room temperature. 227 mg of bis-(triphenylphosphane)-palladium(II) chloride and 170 mg of triphenylphosphane are then added and the mixture is stirred overnight at 85C. The resin is then washed with tetrahydrofuran (THF)/water 1:1, 0.25 M aqueous hydrochloric acid, is then washed with water, dimethylformamide (DMF), methanol, tetrahydrofuran (THF) and dichloromethane. The resin is treated with a solution of 2.16 g of 2-aminomethylbenzimidazole dihydrochloride (amine reagent), 5.1 ml of diisopropylethylamine (for neutralization) and 2.68 ml of trimethyl orthoformate in 8 ml of dimethylformamide (DMF). After shaking at room temperature for 2 h, a solution of 3.14 g of tetrabutylammonium borohydride and 2.8 ml of acetic acid in 18 ml of dimethylformamide (DMF) is added. The mixture is shaken at room temperature overnight. The resin is then filtered off with suction and washed with dimethylformamide (DMF), methanol, tetrahydrofuran (THF) and dichloromethane. For removal of the product, the resin is shaken with 10 ml of trifluoroacetic acid (TFA)/dichloromethane for 1 h, filtered off, and the filtrate is concentrated in vacuo and purified on silica gel. 190 mg of the title compound are obtained. Mass spectrometry (ESI): 541. Retention time (HPLC): Rt = 7.1.

Reference： [1]Patent: EP1140809,2005,B1 .Location in patent: Page/Page column 112

54
[ 330651-27-9 ]
[ 5993-91-9 ]
[ 330650-96-9 ]

Reference： [1]Patent: EP1216250,2003,B1 .Location in patent: Page/Page column 70

55
[ 56826-69-8 ]
[ 5993-91-9 ]
[ 405058-94-8 ]

Yield	Reaction Conditions	Operation in experiment
74%		To a stirred solution of 6,7-dihydro-8(5/7)-quinolinone (2.00 g, 13.6 mmol, J. Org. Chem., 2002, 67, 2197-2205) in 30 mL of anhydrous MeOH was added 2-(aminomethyl)benzimidazole dihydrochloride (2.99 g, 13.6 mmol, Lancaster). The resulting solution quickly changed color from clear to blue and a solid precipitated shortly thereafter. After 18 hours the suspension was treated with NaBH4 (1.03 g, 27.2 mmol) over a 5 minute period. Two hours following the NaBH4 addition an additional portion of NaBH4 (200 mg, 5.29 mmol) was added and stirring at RT continued. After an additional 2 hours the suspension was concentrated to a volume of approximately 10 mL by rotary evaporation. The mixture was partitioned betweendichloromethane and 10% aqueous Na2C03. The aqueous phase was extracted twice with dichloromethane. The two extracts were combined with the original dichloromethane solution, washed twice with water, dried over Na2S04, and concentrated to dryness at reduced pressure. The crude residue was purified by flash chromatography (silica gel, gradient elution of dichloromethane to 9:1 dichloromethane/2M NH3in MeOH) to afford 2.77 g (74%) of /V-(1 H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydro-8-quinolinamine as a yellow foam. 1H NMR (DMSO-cf6): 5 12.39 (brs, 1H), 8.43 (d, 1H), 7.65-7.40 (m, 3H), 7.32-7.09 (m, 3H), 4.12 (s, 2H), 3.79 (t, 2H), 3.39 (s, 1H), 2.79 (m, 2H), 2.10 (m, 1H), 1.99 (m, 1H), 1.69 (m, 2H). MS m/z 279 (M+1).
50%		[0118] To a stirred solution of (2-aminomethyl)benzimidazole dihydrochloride hydrate (5.96 g, 27.1 mmol) in dry MeOH (225 mL) was added 6,7-dihydro-5H-quinolin-8-one (3.99 g, 27.1 mmol) and the mixture stirred at room temperature for 69 h. To the resultant solution was added sodium borohydride (2.06 g, 54.2 mmol) in two portions and the mixture stirred for 1.5 h. The reaction mixture was concentrated in vacuo and diluted with CH2Cl2 (150 mL). The organic layer was washed with saturated aqueous sodium bicarbonate (200 mL), the aqueous layer extracted with CH2Cl2 (2×50 mL) and the combined organic layers dried (Na2SO4), filtered, and concentrated in vacuo. Purification by column chromatography on silica gel (CH2Cl2/MeOH, 99:1 followed by 98:2 and 96:4) gave the intermediate amine (3.59 g, 50%) as a yellow foam. 1H NMR (CDCl3) delta 1.66-1.90 (m, 3H), 1.91-2.00 (m, 1H), 2.00-2.17 (m, 1H), 2.33-2.69 (br m, 1H), 3.88-3.96 (m, 1H), 4.37 (d, 1H, J=3.0 Hz), 7.18-7.26 (m, 4H), 7.48 (d, 1H, J=6.0 Hz), 7.58-7.78 (br m, 1H), 8.55-8.58 (m, 1H); 13C NMR (CDCl3) delta 19.66, 29.12, 30.24, 46.62, 57.28, 122.21, 122.83, 133.55, 138.07, 146.98, 156.17, 157.73.

Reference： [1]Patent: WO2006/20415,2006,A1 .Location in patent: Page/Page column 57; 58
[2]Patent: US2003/220341,2003,A1 .Location in patent: Page/Page column 9-10

56
[ 5993-91-9 ]
[ 171049-74-4 ]
[ 175530-25-3 ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine; thionyl chloride; sodium hydrogencarbonate; triethylamine; In dichloromethane;	a Methyl (+-)-7-[[[(2-benzimidazolyl)methyl]amino]carbonyl]-4-methyl-3-oxo-2,3,4,5 -tetrahydro-1H-1,4-benzodiazepine-2-acetate A mixture of methyl (+-)-7-carboxy-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2-acetate (0.57 g, 1.82 mmol) and thionyl chloride (15 mL) was refluxed for 1 h. The resulting orange solution was concentrated to dryness to leave a yellow-orange foam. This was dissolved in CH2Cl2 (10 mL) and added dropwise to a solution containing <strong>[5993-91-9]2-(aminomethyl)benzimidazole dihydrochloride</strong> (1.2 g, 5.46 mmol), pyridine (0.72 g, 9.1 mmol), and triethylamine (0.55 g, 5.46 mmol) in CH2Cl2 (15 mL) at 0 C. under argon. The reaction mixture was then stirred in RT under argon. After 25.5 h, CH2Cl2 (200 mL) and 5% NaHCO3 (50 mL) were added to the reaction mixture to give a light yellow precipitate which was filtered and air-dried to give the title compound (0.11 g, 14%). The filtrate was separated and the organic layer was washed sequentially with 5% NaHCO3 (50 mL) and H2O (50 mL), then was concentrated on the rotavap. After trituration with CH2Cl2 and air-drying, a yellowish solid was collected to yield more of the title compound (0.35 g, 45%).

Reference： [1]Patent: US2002/32187,2002,A1

57
HOBt_.H₂O [ No CAS ]
[ 5993-91-9 ]
[ 171050-05-8 ]
[ 175530-33-3 ]

Yield	Reaction Conditions	Operation in experiment
52%	With 1,2-dichloro-ethane; N-ethyl-N,N-diisopropylamine; In dichloromethane; N,N-dimethyl-formamide;	a Methyl (2S)-7-[[[(2-benzimidazolyl)methyl]amino]carbonyl]-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2-acetate EDC (1.15 g, 6.02 mmol) was added to a solution of methyl (2S)-7-carboxy-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2-acetate (2.11 g, 5.02 mmol), 2-aminomethylbenzimidazole dihydrochloride (1.15 g, 6.02 mmol), HOBT.H2O (811 mg, 6.02 mmol), and diisopropylethylamine (1.76 mL, 10 mmol) in anhydrous DMF (25 mL) at RT. After 21 h, the reaction was concentrated on the rotavap (high vacuum), and the residue was taken up in CH2Cl2 (240 mL) and washed with H2O. The organic layer was dried (Na2SO4), dissolved in xylenes, and reconcentrated to remove residual DMF. The crude product was chromatographed on silica gel (MeOH/CHCl3) to give the title compound (1.1 g, 52%).

Reference： [1]Patent: US2002/32187,2002,A1

58
HOBt_.H₂O [ No CAS ]
[ 5993-91-9 ]
[ 171049-34-6 ]
[ 175530-26-4 ]

Yield	Reaction Conditions	Operation in experiment
81%	With 1,2-dichloro-ethane; N-ethyl-N,N-diisopropylamine; In methanol; chloroform; ethyl acetate; N,N-dimethyl-formamide;	a Methyl (+-)-7-[[[(2-benzimidazolyl)methyl]amino]carbonyl]-3-oxo-4-(2-phenylethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2-acetate EDC (230 mg, 1.2 mmol) was added to a stirred solution of methyl (+-)-7-carboxy-3-oxo-4-(2-phenylethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2-acetate (382.4 mg. 1.0 mmol), <strong>[5993-91-9]2-(aminomethyl)benzimidazole dihydrochloride</strong> (264 mg, 1.2 mmol), HOBT.H2O (162 mg, 1.2 mmol), and diisopropylethylamine (0.70 mL, 4.0 mmol) in anhydrous DMF (5 mL) at RT. After 19 h, the reaction was concentrated on the rotavap (high vacuum), and the residue was partitioned between H2O (5 mL) and EtOAc (20 mL). The layers were separated and the organic layer was washed with H2O (5 mL). Drying (MgSO4), concentration, and silica gel chromatography (load with 5% MeOH/CHCl3; gradient: 5% MeOH in 1:1 EtOAc/CHCl3 (300 mL), then 10% MeOH/EtOAc (400 mL), then 10% MeOH/CHCl3) gave the title compound (414.9 mg, 81%) as an off-white solid.

Reference： [1]Patent: US2002/32187,2002,A1

59
HOBt_.H₂O [ No CAS ]
[ 171049-94-8 ]
[ 5993-91-9 ]
Methyl (+/-)-4-isopropyl-7-[[[(2-benzimidazolyl)methyl]amino]carbonyl]-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2-acetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
82%	With 1,2-dichloro-ethane; N-ethyl-N,N-diisopropylamine; In methanol; ethyl acetate; N,N-dimethyl-formamide;	a Methyl (+-)-4-isopropyl-7-[[[(2-benzimidazolyl)methyl]amino]carbonyl]-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2-acetate EDC (173 mg, 0.90 mmol) was added to a stirred solution of methyl (+-)-7-carboxy-4-isopropyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2-acetate (240.3 mg, 0.75 mmol), <strong>[5993-91-9]2-(aminomethyl)benzimidazole dihydrochloride</strong> (198 mg, 0.90 mmol), HOBT.H2O (122 mg, 0.90 mmol), and diisopropylethylamine (0.52 mL, 3.0 mmol) in anhydrous DMF (4 mL) at RT. After 20 h, the reaction was concentrated on the rotavap (high vacuum), and the residue was diluted with H2O (5 mL) to afford a gummy precipitate. EtOAc (3 mL) was added and the mixture was stirred briskly. The precipitate remained gummy, but changed in form so that it was suspended as a mass in the solvents. The solvents were drawn off with a pipet and the residue was suspended in MeOH (3 mL) and EtOAc (6 mL). The mixture was stirred briskly at RT for several min, then was cooled in ice and filtered. The filter pad was washed with EtOAc and dried in high vacuum to leave the title compound (275.1 mg, 82%) as an off-white powder.

Reference： [1]Patent: US2002/32187,2002,A1

60
[ 175530-41-3 ]
[ 5993-91-9 ]
[ 175530-68-4 ]

Yield	Reaction Conditions	Operation in experiment
49%	With sodium acetate; sodium cyanoborohydride;silica gel; In methanol;	a Methyl (+-)-7-[[[(2-benzimidazolyl)methyl]amino]methyl]-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2-acetate Methyl (+-)-7-formyl-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2-acetate (180 mg, 0.65 mmol) was suspended in anhydrous methanol, then sodium acetate (160 mg, 1.95 mmol), 2-(amino methyl)benzimidazole dihydrochloride (143 mg, 0.65 mmol) and 4 A molecular sieves were added. After 30 min., sodium cyanoborohydride (45 mg, 0.71 mmol) was added in 2 portions over a period of 30 min. The reaction mixture was allowed to stir at RT overnight, then the methanol was removed under vacuum. The residue was diluted with CH2Cl2, and the solution was washed with saturated NaHCO3. Drying (MgSO4), concentration, and silica gel chromatography (90% CH2Cl2/9% methanol/1% NEt3) gave the title compound (133 mg, 49%).

Reference： [1]Patent: US2002/32187,2002,A1

61
[ 338970-98-2 ]
[ 5993-91-9 ]
[ 107-06-2 ]
1-(1H-benzimidazol-2-ylmethyl)-6-benzyl-octahydro-quinolin-2-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium acetate; sodium tris(acetoxy)borohydride; In methanol; ethyl acetate;	Step 2 1-(1H-Benzimidazol-2-ylmethyl)-6-benzyl-octahydro-quinolin-2-one A mixture of 0.74 g of 3-(5-benzyl-2-oxo-cyclohexyl)-propionic acid ethyl ester, 0.572 g of 2-aminomethylbenzimidazole dihydrochloride, 10 mL of 1,2-dichloroethane, 0.40 g of sodium acetate and 0.74 g of sodium triacetoxyborohydride was stirred at room temperature for 48 h. The reaction mixture was diluted with 100 mL chloroform and 40 mL saturated aqueous Na2CO3 and the layers separated. The aqueous layer was extracted with 2*25 mL of chloroform and the combined organic layers dried over magnesium sulfate and concentrated under reduced pressure. Purification by chromatography eluding with a gradient of ethyl acetate to 10% methanol in ethyl acetate gave 0.15 g of 1-(1H-benzimidazol-2-ylmethyl)-6-benzyl-octahydro-quinolin-2-one.

Reference： [1]Patent: US6369076,2002,B1

62
[ 5993-91-9 ]
[ 5805-57-2 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide; In methanol; at 20℃; for 0.5h;	Preparation 1 2-(Aminomethyl)benzimidazole; Add 2-(aminomethyl)bcnzimidazole, dihydrochloride, hydrate (18.50 g) to a solution of potassium hydroxide (9.50 g) in methanol (400 mL). Stir the resulting mixture at room temperature for 30 minutes, filter, and concentrate the filtrate in vacuo. Extract the residue with EtOAc (5 x 500 mL) and filter. Concentrate the filtrate in vacuo to give the title compound as a white solid (9.60 g).

Reference： [1]Patent: EP1135374,2006,B1 .Location in patent: Page/Page column 22

63
HOBT_.H₂ O [ No CAS ]
[ 5993-91-9 ]
[ 171050-05-8 ]
[ 175530-33-3 ]

Yield	Reaction Conditions	Operation in experiment
52%	With 1,2-dichloro-ethane; N-ethyl-N,N-diisopropylamine; In dichloromethane; N,N-dimethyl-formamide;	a Methyl (2S)-7-[[[(2-benzimidazolyl)methyl]amino]carbonyl]-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2-acetate EDC (1.15 g, 6.02 mmol) was added to a solution of methyl (2S)-7-carboxy-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2-acetate (2.11 g, 5.02 mmol), 2-aminomethylbenzimidazole dihydrochloride (1.15 g, 6.02 mmol), HOBT.H2 O (811 mg, 6.02 mmol), and diisopropylethylamine (1.76 mL, 10 mmol) in anhydrous DMF (25 mL) at RT. After 21 h, the reaction was concentrated on the rotavap (high vacuum), and the residue was taken up in CH2 Cl2 (240 mL) and washed with H2 O. The organic layer was dried (Na2 SO4), dissolved in xylenes, and reconcentrated to remove residual DMF. The crude product was chromatographed on silica gel (MeOH/CHCl3) to give the title compound (1.1 g, 52%).

Reference： [1]Patent: US5977101,1999,A

64
HOBT_.H₂ O [ No CAS ]
[ 5993-91-9 ]
[ 171049-34-6 ]
[ 175530-26-4 ]

Yield	Reaction Conditions	Operation in experiment
81%	With N-ethyl-N,N-diisopropylamine; In methanol; chloroform; ethyl acetate; N,N-dimethyl-formamide;	a Methyl (+-)-7-[[[(2-benzimidazolyl)methyl]amino]carbonyl]-3-oxo-4-(2-phenylethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2-acetate EDC. (230 mg, 1.2 mmol) was added to a stirred solution of methyl (+-)-7-carboxy-3-oxo-4-(2-phenylethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2-acetate (382.4 mg, 1.0 mmol), <strong>[5993-91-9]2-(aminomethyl)benzimidazole dihydrochloride</strong> (264 mg, 1.2 mmol), HOBT.H2 O (162 mg, 1.2 mmol), and diisopropylethylamine (0.70 mL, 4.0 mmol) in anhydrous DMF (5 mL) at RT. After 19 h, the reaction was concentrated on the rotavap (high vacuum), and the residue was partitioned between H2 O (5 mL) and EtOAc (20 mL). The layers were separated and the organic layer was washed with H2 O (5 mL). Drying (MgSO4), concentration, and silica gel chromatography (load with 5% MeOH/CHCl3; gradient: 5% MeOH in 1:1 EtOAc/CHCl3 (300 mL), then 10% MeOH/EtOAc (400 mL), then 10% MeOH/CHCl3) gave the title compound (414.9 mg, 81%) as an off-white solid: TLC (10% MeOH/EtOAc) Rf 0.62; 1 H NMR (250 MHz, DMSO-d6) delta 8.72 (br t, J=5.6 Hz, 1H), 7.35-7.75 (m, 4H), 7.00-7.35 (m, 7H), 6.56 (d, J=8.4 Hz, 1H), 6.37 (br d, J=3.5 Hz, 1H), 5.42 (d, J=16.6 Hz, 1H), 5.08-5.20 (m, 1H), 4.52-4.75 (m, 2H), 3.93 (d, J=16.6 Hz, 1H), 3.45-3.72 (m, 2H), 3.61 (s, 3H), 2.83 (dd, J=16.7, 8.9 Hz 1H), 2.60-2.75 (m, 3H); MS (ES) 512.2 (M+H)+.

Reference： [1]Patent: US5977101,1999,A

65
[ 171049-94-8 ]
HOBT_.H₂ O [ No CAS ]
[ 5993-91-9 ]
Methyl (+/-)-4-isopropyl-7-[[[(2-benzimidazolyl)methyl]amino]carbonyl]-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2-acetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
82%	With 1,2-dichloro-ethane; N-ethyl-N,N-diisopropylamine; In methanol; ethyl acetate; N,N-dimethyl-formamide;	a Methyl (+-)-4-isopropyl-7-[[[(2-benzimidazolyl)methyl]amino]carbonyl]-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2-acetate EDC (173 mg, 0.90 mmol) was added to a stirred solution of methyl (+-)-7-carboxy-4-isopropyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2-acetate (240.3 mg, 0.75 mmol), <strong>[5993-91-9]2-(aminomethyl)benzimidazole dihydrochloride</strong> (198 mg, 0.90 mmol), HOBT.H2 O (122 mg, 0.90 mmol), and diisopropylethylamine (0.52 mL, 3.0 mmol) in anhydrous DMF (4 mL) at RT. After 20 h, the reaction was concentrated on the rotavap (high vacuum), and the residue was diluted with H2 O (5 mL) to afford a gummy precipitate. EtOAc (3 mL) was added and the mixture was stirred briskly. The precipitate remained gummy, but changed in form so that it was suspended as a mass in the solvents. The solvents were drawn off with a pipet and the residue was suspended in MeOH (3 mL) and EtOAc (6 mL). The mixture was stirred briskly at RT for several min, then was cooled in ice and filtered. The filter pad was washed with EtOAc and dried in high vacuum to leave the title compound (275.1 mg, 82%) as an off-white powder: 1 H NMR (250 MHz, 20% CD3 OD/CDCl 3) delta 7.45-7.70 (m, 4H), 7.15-7.35 (m, 2H), 6.56 (d, J=9.1 Hz, 1H), 5.22 (d, J=16.9 Hz, 1H), 5.13 (app t, 1H), 4.72-4.92 (m, 1H), 4.72 (s, 2H), 4.03 (d, J=16.9 Hz, 1H), 3.74 (s, 3H), 3.00 (d, J=16.4, 7.7 Hz, 1H), 2.67 (dd, J=16.4, 6.0 Hz, 1H), 1.21 (d, J=6.7 Hz, 3H), 1.03 (d, J=6.8 Hz, 3H); MS (ES) 450.2 (M+H)+.

Reference： [1]Patent: US5977101,1999,A

66
[ 175530-35-5 ]
[ 5993-91-9 ]
[ 175530-36-6 ]

Yield	Reaction Conditions	Operation in experiment
81%		b Methyl (+-)-7-[[[(2-benzimidazolyl)methyl]amino]carbonyl]-9-chloro-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2-acetate Following the procedure of Example 8(a), substituting methyl (+-)-7-carboxy-9-chloro-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2-acetate for methyl (2S)-7-carboxy-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2-acetate, and substituting 2-aminomethylbenzimidazole dihydrochloride for 4-(1-piperidinyl)piperidine, the title compound (0.68 g, 81%) was prepared.

Reference： [1]Patent: US5977101,1999,A

67
[ 5993-91-9 ]
[ 188532-52-7 ]

Yield	Reaction Conditions	Operation in experiment
11.52 g (75%)	With sodium hydroxide; In dichloromethane; water; ethyl acetate;	1.2.2. (RS)-2,4-Dibromo-N-(1H-benzimidazol-2-ylmethyl)-butyramide STR20 To a solution of 10.8 g (45.4 mmol) 2-(aminomethyl)-benzimidazol-dihydrochloride in 5 ml water was added 25 ml dichloromethane and the mixture was vigorously stirred. At 0 C., a solution of 10.9 g (41.2 mmol) 2,4-dibromobutanoic acid chlorides) in 10 ml dichloromethane was added, followed by a solution of 5.45 g sodium hydroxide in 10 ml water. After 1.5 h, the mixture was poured on water. Ethyl acetate was added and the phases were separated. The aqueous phase was extracted with ethyl acetate and the combined organic phases were washed with water and brine and were dried over magnesium sulfate. Upon concentration the product started to crystallize from the solution. It was collected by filtration, washed with ethyl acetate and dried. 1) H. Ikuta et al., J. Med. Chem., 30, 1995 (1987) yield: 11.52 g (75%) colorless crystals IR(KBr): 1660, 1625, 1533 cm-1, MS(EI): 375 (M+)

Reference： [1]Patent: US5804577,1998,A

68
[ 5993-91-9 ]
[ 103127-56-6 ]
tert-butyl 4-((1H-benzo[d]imidazol-2-yl)methylamino)-3-hydroxy-1-phenylbutan-2-ylcarbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
61%	With N-ethyl-N,N-diisopropylamine; In isopropyl alcohol; for 12h;Heating / reflux;	Example 2.17: tert-butyl 4-((lH-benzo[d]imidazol-2-yl)methylamino)-3-hydroxy-l- phenylbutan-2-ylcarbamate; [0248] A solution of tert-butyl 1 -(oxiran-2-yl)-2-phenylethylcarbamate (185 mg, 0.7 mmoles), (lH-benzo[d]imidazol-2-yl)methanamine dih.ydrochlori.de salt (232 mg, 1.01 mmoles) and Hunig's base (0.49 mL, 2.8 mmoles) in iPrOH (6mL) was refluxed for 12h. The reaction was cooled to room temperature, solvent evaporated under reduced pressure and chromatographed (5% MeOH/ 95% CHCl3) to obtain 175 mg (61%) of the desired product.

Reference： [1]Patent: WO2006/110668,2006,A1 .Location in patent: Page/Page column 57

69
C₁₉H₁₉N₄O₂Pol [ No CAS ]
[ 5993-91-9 ]
N-(1H-benzimidazol-2-ylmethyl)-2-[methyl(5,6,7,8-tetrahydro-8-quinolinyl)amino]methyl}-1H-benzimidazole-4-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
3%	With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 16h;	2-[Methyl(5,6,7,8-tetrahydro-8-quinolinyl)amino]methyl}-1H-benzimidazole-4-carboxylic acid pentafluorophenyl ester bound resin (400 mg, 0.30 mmol) was dilutedwith N,N-dimethylformamide (5 mL) and 2~(aminomethyl)benzimidazoledihydrochloride (132 mg, 0.60 mmol) and N,N-diisopropylethylamine (155 mg, 1.20mmol) were added. The reaction was stirred for 16 h at room temperature, filtered,concentrated and purified using reverse phase HPLC (0% to 70%acetonitrile/water/0.1% trifluoroacetic acid gradient) and lyophilized from water toprovide the product (6.7 mg, 3%, yellow solid) as the trifluoroacetate salt: 1H-NMR(DMSO-cfe) 8 9.95-9.92 (m,1H), 8.44-8.43 (m, 1H), 7.95 (d, 1H, J = 8.4 Hz), 7.88 (d,1H, J = 8.4 Hz), 7.67-7.63 (m, 3H), 7.41-7.37 (m, 2H), 7.35-7.31 (m, 1H), 4.99-4.94(m, 2H), 4.78-4.73 (m, 1H), 4.67 (d, 1H, J = 15.6 Hz), 4.53 (d, 1H, J = 15.6 Hz), 2.72(s, 3H), 2.68-2.62 (m, 2H), 2.42 (m, 1H), 2.04-1.94 (m, 2H), 1.78-1.64 (m, 1H). MSm/z 466.27 (M+1).

Reference： [1]Patent: WO2006/23400,2006,A2 .Location in patent: Page/Page column 116-117

70
[ 5993-91-9 ]
[ 106-89-8 ]
2,3,4,5-Tetrahydro-4-hydroxy-1H-(1,4)-diazepino-[1,2-a]benzimidazole dihydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; In acetone;	EXAMPLE 3 2,3,4,5-Tetrahydro-4-hydroxy-1H-(1,4)-diazepino-[1,2-a]benzimidazole dihydrochloride 22 g. (0.1 moles) of 2-aminomethyl-benzimidazole dihydrochloride are suspended in 250 ml. of alcohol, and an alcohol solution of 12 g. (0.3 moles) of sodium hydroxide is added slowly to the cooled suspnesion. Thereafter 9.2 g. (0.1 moles) of epichlorohydrine are added to the mixture, and the reaction mixture is boiled for 3 hours under reflux. The mixture is cooled, the sodium chloride is removed by filtration, and the filtrate is evaporated to dryness under reduced pressure. The oily residue is dissolved in a mixture of acetone and alcohol, and the pH of the solution is adjusted to 3 with hydrochloric acid. The separated white, crystalline substance is filtered off, washed with a small amount of the above solvent, and dried. This way 20.9 g. (76%) of 2,3,4,5-tetrahydro-4-hydroxy-1H-(1,4)-diazepino[1,2-a]benzimidazole dihydrochloride are obtained; m.p.: 248-250C (heating rate: 4C/min.). After recrystallization from a mixture of alcohol and ether, the product melts at 251-253C (heating rate: 4C/min.). Analysis: Calculated for C11 H13 N3 O.2HCl (276.16): C: 47.84%, H: 5.47%, N: 15.22%, Cl: 25.68%. Found: C: 47.26%, H: 5.26%, N: 14.91%, Cl: 24.99%. NMR-spectrum (in D2 O): 6.13 (2H, d), 4.90 to 5.40 (3H, m, complex), 4.88 (2H, s), 2.17 (4H, m, aromatic protons).

Reference： [1]Patent: US3941788,1976,A

71
[ 916143-42-5 ]
[ 5993-91-9 ]
(2S)-N-1-(1H-benzimidazol-2-ylmethyl)-N-2-[2-(1H-pyrrol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		To a suspension of the amine salt (1-15) (62mg, 0.212 mmol) and triethylamine (30 muL, 0.212 mmol) in THF (2 mL) at O0C, triphosgene (21mg, 0.071 mmol) was added followed by more triethylamine (30 muL, 0.212 mmol). The reaction stirred for 10 minutes and l-(lH-benzimidazol-2- yl)methanamine dihydrochloride (47mg, 0.212 mmol) was added followed by triethylamine (45 uL, 0.218 mmol). The reaction stirred for 45min at O0C and warmed to room temperature. The reaction was diluted with EtOAc, washed with water, saturated sodium bicarbonate and brine. The combined organics were dried over Na2SO4 and concentrated in vacuo. The crude product was purified by reverse phase preparative chromatography (C-18, 0.5% TFA 95-5% water in acetonitrile) to give the title compound (L1 Jl) as a solid. Data for JL48: 1HNMR (500 MHz, d6-DMSO) delta 8.96 (s, IH), 7.73-7.71 (m, 2H), 7.47-7.46 (m, 2H), 7.34 (d J=13.7Hz, 2H), 7.28-7.26 (m, 2H), 6.91 (s, 2H), 6.18 (d J=4.2 Hz, 2H), 4.70-4.56 (m, 2H), 4.28 (dd J=8.5 Hz and 2.4 Hz, IH), 3.40-3.34 (m, 3H), 2.04-2.01 (m, IH), 1.89-1.88 (m, 2H), 1.84- 1.82 (m, IH); EI HRMS exact mass calculated for C24H24N6O2463.1257 found 463.1249.

Reference： [1]Patent: WO2006/127550,2006,A1 .Location in patent: Page/Page column 34-35

72
13-cyclohexyl-6-[[4-(4-morpholinyl)-1-piperidinyl]carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid [ No CAS ]
[ 5993-91-9 ]
N-(1H-benzimidazol-2-ylmethyl)-13-cyclohexyl-6-[[4-(4-morpholinyl)-1-piperidinyl]carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
14%	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 4h;	N-(1H-benzimidazol-2-ylmethyl)-13-cyclohexyl-6-[[4-(4-morpholinyl)-1-piperidinyl]carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide; To a stirred solution of 13-cyclohexyl-6-[[4-(4-morpholinyl)-1-piperidinyl]carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (134 mg, 0.24 mmol) in DMF (500 muL) were added 2-aminomethyl benzimidazole dihydrochloride hydrate (75 mg, 0.32 mmol), N,N-diisopropylethylamine (165 muL, 0.95 mmol), N-(3-dimethylaminopropyl)-N'-ethylcarbodiimide hydrochloride (60 mg, 0.31 mmol), and 1-hydroxybenzotriazole (44 mg, 0.33 mmol). The suspension was allowed to stir at r.t. for 4 hr, at which point the solvent was removed under reduced pressure. CH2Cl2 (5 mL) was added, and the suspension filtered through Celite, and chromatographed on silica gel (gradient elution: 0%?10% MeOH in CH2Cl2) to afford the title compound as a pale yellow solid (24 mg, 14% yield). LC/MS (ESI) retention time: 1.57 min, m/z 683 (MH+); 1H NMR (400 MHz, CDCl3) delta 1.07-1.53 (m, 4 H) 1.63-1.78 (m, 3 H) 1.99 (s, 4 H) 2.25 (t, J=11.08 Hz, 1 H) 2.39 (s, 4 H) 2.59-2.87 (m, 3 H) 3.63 (s, 4 H) 4.14 (s, 1 H) 4.73-5.00 (m, 3 H) 6.78 (s, 1 H) 7.17 (ddd, J=9.63, 3.90, 3.59 Hz, 2 H) 7.34 (dd, J=7.05, 1.76 Hz, 1 H) 7.40-7.47 (m, 2 H) 7.50-7.58 (m, 4 H) 7.73 (d, J=8.31 Hz, 1 H) 8.16 (s, 1 H) 8.68 (s, 1 H).

Reference： [1]Patent: US2007/78122,2007,A1 .Location in patent: Page/Page column 234-235

73
copper carbonate hydroxide [ No CAS ]
[ 7732-18-5 ]
[ 5993-91-9 ]
[ 56-40-6 ]
[ 406464-20-8 ]

Reference： [1]Journal of Molecular Structure,2002,vol. 604,p. 57 - 64

74
hexammine cobalt(III) chloride [ No CAS ]
[ 5993-91-9 ]
fac-tris(2-(aminomethyl)benzimidazole)cobalt(III) chloride trihydrate [ No CAS ]

Reference： [1]Australian Journal of Chemistry,1996,vol. 49,p. 625 - 632

75
[ 7647-01-0 ]
cobalt(II) chloride hexahydrate [ No CAS ]
[ 5993-91-9 ]
fac-tris(2-(aminomethyl)benzimidazole)cobalt(III) chloride trihydrate [ No CAS ]

Reference： [1]Australian Journal of Chemistry,1996,vol. 49,p. 625 - 632

76
[Co(ethylenediamine)2(OH)(H₂O)](ClO₄)2 [ No CAS ]
[ 5993-91-9 ]
[tris(1,2-diaminoethane)cobalt(III)] chloride [ No CAS ]
[Co(2-aminomethylbenzimidazole)(ethylenediamine)2]Cl₃ [ No CAS ]
[Co(2-aminomethylbenzimidazole)2(ethylenediamine)]Cl₃ [ No CAS ]
[Co(2-aminomethylbenzimidazole)(ethylenediamine)2]Cl₃ * H₂O [ No CAS ]
fac-[Co(2-aminomethylbenzimidazole)3]Cl₃ [ No CAS ]

Reference： [1]Australian Journal of Chemistry,1996,vol. 49,p. 625 - 632

77
cobalt(III) acetylacetonate [ No CAS ]
sodium perchlorate [ No CAS ]
[ 5993-91-9 ]
[ 749831-20-7 ]
Co(CH₃C(O)CHC(O)CH₃)(C₇H₅N₂CH₂NH₂)2⁽²⁺⁾*2ClO₄^(1-)=[Co(CH₃C(O)CHC(O)CH₃)(C₇H₅N₂CH₂NH₂)2](ClO₄)2 [ No CAS ]
Co(CH₃C(O)CHC(O)CH₃)(C₇H₅N₂CH₂NH₂)2⁽²⁺⁾*2ClO₄^(1-)*H₂O=[Co(CH₃C(O)CHC(O)CH₃)(C₇H₅N₂CH₂NH₂)2](ClO₄)2*H₂O [ No CAS ]
Co(CH₃C(O)CHC(O)CH₃)(C₇H₅N₂CH₂NH₂)2⁽²⁺⁾*2ClO₄^(1-)*99H₂O=[Co(CH₃C(O)CHC(O)CH₃)(C₇H₅N₂CH₂NH₂)2](ClO₄)2*99H₂O [ No CAS ]

Reference： [1]Australian Journal of Chemistry,1997,vol. 50,p. 1009 - 1015

78
potassium chloride [ No CAS ]
[ 5993-91-9 ]
[ 6147-53-1 ]
[ 6487-48-5 ]
[ 856335-90-5 ]
K⁽¹⁺⁾*Co(C₇H₅N₂CH₂NH₂)(C₂O₄)2^(1-)*3.5H₂O=K[Co(C₇H₅N₂CH₂NH₂)(C₂O₄)2]*3.5H₂O [ No CAS ]

Reference： [1]Australian Journal of Chemistry,1997,vol. 50,p. 1009 - 1015

79
tris(3-chloropentane-2,4-dionato)cobalt(III) [ No CAS ]
[ 5993-91-9 ]
[ 7647-14-5 ]
Co(CH₃C(O)CClC(O)CH₃)2(C₇H₅N₂CH₂NH₂)⁽¹⁺⁾*Cl^(1-)*1.5H₂O=[Co(CH₃C(O)CClC(O)CH₃)2(C₇H₅N₂CH₂NH₂)]Cl*1.5H₂O [ No CAS ]

Reference： [1]Australian Journal of Chemistry,1997,vol. 50,p. 1009 - 1015

80
cobalt(III) acetylacetonate [ No CAS ]
[ 5993-91-9 ]
[ 7647-14-5 ]
Co(CH₃C(O)CHC(O)CH₃)2(C₇H₅N₂CH₂NH₂)⁽¹⁺⁾*Cl^(1-)*1.5H₂O=[Co(CH₃C(O)CHC(O)CH₃)2(C₇H₅N₂CH₂NH₂)]Cl*1.5H₂O [ No CAS ]

Reference： [1]Australian Journal of Chemistry,1997,vol. 50,p. 1009 - 1015

81
[ 5993-91-9 ]
[ 7705-08-0 ]
[ 90-02-8 ]
Fe(C₁₅H₁₂N₃O)2⁽¹⁺⁾*Cl^(1-) = [Fe(C₁₅H₁₂N₃O)2]Cl [ No CAS ]

Reference： [1]Journal of the Chemical Society, Dalton Transactions,1996,p. 2519 - 2525

82
copper(II) chloride tetrahydrate [ No CAS ]
[ 333-20-0 ]
[ 5993-91-9 ]
[ 741693-05-0 ]

Reference： [1]Acta Crystallographica, Section C: Crystal Structure Communications,2004,vol. 60,p. m261-m262

83
copper(II) choride dihydrate [ No CAS ]
[ 141-82-2 ]
[ 5993-91-9 ]
copper(II)(2-(aminomethyl)benzimidzole)(malonate) dihydrate [ No CAS ]

Reference： [1]Inorganica Chimica Acta,2007,vol. 360,p. 473 - 487

84
copper(II) choride dihydrate [ No CAS ]
[ 5445-51-2 ]
[ 5993-91-9 ]
copper(II)(2-(aminomethyl)benzimidzole)(1,1-cyclobutanedicarboxylate) monohydrate [ No CAS ]

Reference： [1]Inorganica Chimica Acta,2007,vol. 360,p. 473 - 487

85
[ 3153-26-2 ]
[ 80937-33-3 ]
[ 5993-91-9 ]
[VO₂(acac-ambmz)] [ No CAS ]

Reference： [1]Inorganic Chemistry,2006,vol. 45,p. 5924 - 5937

86
[ 5993-91-9 ]
mercury dichloride [ No CAS ]
[HgCl₄][2-(aminomethyl)benzimidazole(+2H)] [ No CAS ]

Reference： [1]Inorganic Chemistry,2006,vol. 45,p. 10031 - 10033

87
[ 4282-31-9 ]
[ 5993-91-9 ]
[ 1403991-74-1 ]

Yield	Reaction Conditions	Operation in experiment
72%		A solution of glycine benzimidazole dihydrochloride (5.0 g, 22.7 mmol) and 2,5-thiophenedicarboxylic acid (1.95 g, 11.4 mmol) in 20 ml pyridine was stirred for 5 min till a white precipitate was obtained. Then, triphenyl phosphite (TPP) (6.38 ml, 22.7 mmol) was added to the reaction mixture at a temperature of 50 C and the temperature was slowly raised to 80-85 C. Within half an hour, the precipitate redissolved and the clear solution was stirred for 30 h. The resulting orange brown solution was allowed to cool and washed with saturated NaHCO3 solution in a separating funnel, till no effervescence could be seen. Then, it was washed with water 2-3 times. Upon further washing with acetone, a white solid precipitated. This was dried and washed with boiling methanol. This recrystallized white product was filtered, washed with cold water, dried in air and was analyzed for the composition C22H18N6O2S·2H2O. Yield: 72%, M.P.:284-285 C.

Reference： [1]Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,2012,vol. 96,p. 759 - 767

88
[ 1446513-79-6 ]
[ 5993-91-9 ]
[ 109-07-9 ]
[ 1446715-56-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 4374 - 4380

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P342	If experiencing respiratory symptoms:
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P378
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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
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P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
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H200	Unstable explosive
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Code	Phrase
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Environmental hazards
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. 5993-91-9 ] {[proInfo.proName]}

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[ 5993-91-9 ] Synthesis Path-Upstream 1~3

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