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5-Aminobenzimidazole

5-Aminobenzimidazole structure

CAS No:
934-22-5
Formula:
C7H7N3
Chemical Name:
5-Aminobenzimidazole
Synonyms:
1H-Benzimidazol-6-amine;Benzimidazole,5-amino-;1H-Benzimidazol-5-amine;Benzimidazole,5(or 6)-amino-;5-Aminobenzimidazole;6-Aminobenzimidazole;NSC 231612;1H-Benzimidazol-5-ylamine;3H-Benzo[d]imidazol-5-amine;Benzimidazol-5-amine;1H-Benzoimidazol-5-ylamine;1H-1,3-Benzodiazol-6-amine;1H-1,3-Benzodiazol-5-amine
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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5-Aminobenzimidazole Basic Attributes

Molecular Weight：

133.15

Exact Mass：

133.15

EC Number：

213-279-0

UNII：

7L7289019S

NSC Number：

231612

DSSTox ID：

DTXSID70239406

Characteristics

PSA：

54.7

XLogP3：

1.1

Density：

1.4±0.1 g/cm3

Melting Point：

108-109 °C

Boiling Point：

222 °C @ Press: 3.5 Torr

Flash Point：

273.2±8.4 °C

Refractive Index：

1.780

Safety Information

wgk germany：

hazard class code：

R36/37/38

safety instructions：

26-36/37/39

Marks：

Xi: Irritant;

Precautionary statement(s)：

P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P337+P313, P362, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (95.35%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P337+P313, P362, and P501|Aggregated GHS information provided by 44 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

5-aminobenzimidazole

5-Aminobenzimidazole Use and Manufacturing

1H-Benzimidazol-5-amine A solution of 5-nitrobenzin-ddazole (10. 0 g, 61.3 mmol) in methanol (250 mL) was hydrogenated in the presence of 10percent Pd/C (0. 40 g) at atmospheric pressure for 20h. The mixture was filtered through CeliteNo. and the solvent removed under reduced pressure to afford the pure product () percent).A mixture of 5-nitrobenzoimidazol (2.00 g, 12.3 mmol) and 10percent palladium carbon (200 mg) in ethanol (100 ML) and THF (100 ML) was stirred under hydrogen atmosphere at room temperature for 4 hours.. Intermediate Example 14.Ethyl 1 -(1 H-benzo[d}imidazol-5-yl)- 1 H-i , 2, 3-triazole-4-carboxylate‘a) 1H-benzo[djimidazol-5-amineTo a solution of 5-nitro-1H-benzo[d]imidazole (5 g, 44.2 mmol) in methanol (‘100 ml) was added Pd/C and the reaction mixture was stirred at RT for 16 h and filtered. The filtrate was diluted with water and extracted with ethyl acetate (3 x 100ml). The ‘combined organic layer was washed with water, brine and dried over sodium sulphate. The solvent was distilled off to afford the crude residue which was purified by washing with diethyl ether to afford the title product in 85 percent yield (2.5 g). LC-MS (ESI):Calculated rnassi33.06 Observed mass: 134.2 [M+F1J + (rt: 0.175 mm).Next, 5-nitrobenzoimidazole (0.25 g) was dissolved in ethanol (20 mL). General procedure: The hydrogenation of nitroarenes was carried out in a Teflon-lined stainless steel autoclave equipped with a pressure gauge anda magnetic stirrer. Typically, a mixture of 0.5 mmol nitroarene, 15molpercent Co/C–N–X catalyst, 100 L n-hexadecane and 2 mL solventwas introduced into the reactor at room temperature. Air in theautoclave was purged several times with H2. Then, the reactionbegan by starting the agitation (600 r/min) when hydrogen was reg-ulated to 1 MPa after the reaction temperature was reached. Afterreaction, the solid was isolated from the solution by centrifuga-tion. The products in the solution were quantified and identifiedby GC–MS analysis (Shimadzu GCMS-QP5050A equipped with a0.25 mm × 30 m DB-WAX capillary column).1H NMR and13C NMRdata were obtained on Bruker Avance III 400 spectrometer usingCDCl3or DMSO-d6 as solvent and tetrmethylsilane (TMS) as aninternal standard. The pure product in the scale-up experimentwas obtained by flash column chromatography (petroleum ether and ethyl acetate).

Computed Properties

Molecular Weight:133.15
XLogP3:1.1
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Exact Mass:133.063997236
Monoisotopic Mass:133.063997236
Topological Polar Surface Area:54.7
Heavy Atom Count:10
Complexity:126
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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