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1-Methyl-5-amino-1H-benzimidazole-2-butanoic acid ethyl ester
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Name

1-Methyl-5-amino-1H-benzimidazole-2-butanoic acid ethyl ester

 EINECS 680-673-0
CAS No. 3543-73-5 Density 1.21 g/cm3
PSA 70.14000 LogP 2.62250
Solubility N/A Melting Point 130-135 °C
Formula C14H19N3O2 Boiling Point 471.6 °C at 760 mmHg
Molecular Weight 261.324 Flash Point 239 °C
Transport Information N/A Appearance Brown solid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 3543-73-5 (1-Methyl-5-amino-1H-benzimidazole-2-butanoic acid ethyl ester) Hazard Symbols N/A
Synonyms

2-Benzimidazolebutyricacid, 5-amino-1-methyl-, ethyl ester (7CI,8CI);

Article Data 7

1-Methyl-5-amino-1H-benzimidazole-2-butanoic acid ethyl ester Synthetic route

3543-72-4

4‐(1‐methyl‐5‐nitro‐1H‐benzoimidazol‐2‐yl)butyric acid ethyl ester

3543-73-5

ethyl 4‐(5‐amino‐1‐methyl‐1H‐benzo[d]imidazol‐2‐yl)butanoate

Conditions
ConditionsYield
With palladium 10% on activated carbon; hydrogen In methanol; ethyl acetate at 20℃; for 16h;98.3%
With 5% Pd/C-iron; hydrogen In ethanol under 3000.3 Torr;87.5%
With 5%-palladium/activated carbon; hydrogen In methanol; acetic acid at 25℃; under 750.075 - 1500.15 Torr; for 15h;77.8%
369-36-8

6-fluoro-3-nitroaniline

3543-73-5

ethyl 4‐(5‐amino‐1‐methyl‐1H‐benzo[d]imidazol‐2‐yl)butanoate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: hydrogenchloride / toluene / 4 h / 85 °C
1.2: 3 h / 75 °C
2.1: sulfuric acid / 10 h / Reflux
3.1: 5% Pd/C-iron; hydrogen / ethanol / 3000.3 Torr
View Scheme
Multi-step reaction with 4 steps
1.1: toluene / 4 h / 70 - 85 °C
2.1: water / 3 h / 75 °C
2.2: 55 - 60 °C
3.1: sulfuric acid / 10 h / Reflux
4.1: ferrous(II) sulfate heptahydrate; hydrogen; Iron(III) nitrate nonahydrate; 5% Pd/C / ethanol / 3000.3 Torr
View Scheme
108-55-4

glutaric anhydride,

3543-73-5

ethyl 4‐(5‐amino‐1‐methyl‐1H‐benzo[d]imidazol‐2‐yl)butanoate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: hydrogenchloride / toluene / 4 h / 85 °C
1.2: 3 h / 75 °C
2.1: sulfuric acid / 10 h / Reflux
3.1: 5% Pd/C-iron; hydrogen / ethanol / 3000.3 Torr
View Scheme
Multi-step reaction with 4 steps
1.1: toluene / 4 h / 70 - 85 °C
2.1: water / 3 h / 75 °C
2.2: 55 - 60 °C
3.1: sulfuric acid / 10 h / Reflux
4.1: ferrous(II) sulfate heptahydrate; hydrogen; Iron(III) nitrate nonahydrate; 5% Pd/C / ethanol / 3000.3 Torr
View Scheme
31349-48-1

4-(1-methyl-5-nitro-1H-benzimidazol-2-yl)butanoic acid

3543-73-5

ethyl 4‐(5‐amino‐1‐methyl‐1H‐benzo[d]imidazol‐2‐yl)butanoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: sulfuric acid / 10 h / Reflux
2: 5% Pd/C-iron; hydrogen / ethanol / 3000.3 Torr
View Scheme
451459-95-3

5-(2-fluoro-5-nitroanilino)-5-oxopentanoic acid

3543-73-5

ethyl 4‐(5‐amino‐1‐methyl‐1H‐benzo[d]imidazol‐2‐yl)butanoate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: water / 3 h / 75 °C
1.2: 55 - 60 °C
2.1: sulfuric acid / 10 h / Reflux
3.1: ferrous(II) sulfate heptahydrate; hydrogen; Iron(III) nitrate nonahydrate; 5% Pd/C / ethanol / 3000.3 Torr
View Scheme
3543-73-5

ethyl 4‐(5‐amino‐1‐methyl‐1H‐benzo[d]imidazol‐2‐yl)butanoate

4‐(5‐amino‐1‐methyl‐1H‐benzo[d]imidazol‐2‐yl‐4,6‐d2)butanoic‐2,2,4,4‐d4 acid hydrochloride

Conditions
ConditionsYield
With water; water-d2; hydrogen chloride at 180℃; for 1.5h; Microwave irradiation; Sealed tube;93.5%
20195-22-6

2,4-dinitrobenzoyl chloride

3543-73-5

ethyl 4‐(5‐amino‐1‐methyl‐1H‐benzo[d]imidazol‐2‐yl)butanoate

1227860-30-1

ethyl 4-(5-(2,4-dinitrobenzamido)-1-methyl-1H-benzimidazol-2-yl)butanoate

Conditions
ConditionsYield
With triethylamine In dichloromethane at 0 - 20℃;83%
100-39-0

benzyl bromide

3543-73-5

ethyl 4‐(5‐amino‐1‐methyl‐1H‐benzo[d]imidazol‐2‐yl)butanoate

ethyl 4-(5-(dibenzylamino)-1-methyl-1H-benzo[d]imidazol-2-yl)butanoate

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In acetonitrile at 25℃; for 24h;82.9%
75-21-8

oxirane

3543-73-5

ethyl 4‐(5‐amino‐1‐methyl‐1H‐benzo[d]imidazol‐2‐yl)butanoate

3543-74-6

4-{5-[bis-(2-hydroxyl-ethyl)-amino]-1-methyl-1H-benzoimidazol-2yl}-butyric acid ethyl ester

Conditions
ConditionsYield
Stage #1: oxirane; ethyl 4‐(5‐amino‐1‐methyl‐1H‐benzo[d]imidazol‐2‐yl)butanoate With sodium acetate trihydrate In water; acetic acid at 0 - 25℃; for 23h;
Stage #2: With potassium carbonate In dichloromethane at 20 - 25℃;		78.53%
With acetic acid In water at -5 - 0℃;78.5%
Stage #1: ethyl 4‐(5‐amino‐1‐methyl‐1H‐benzo[d]imidazol‐2‐yl)butanoate With acetic acid In water at 0 - 5℃;
Stage #2: oxirane In water at 0 - 20℃; for 1.5h;
157-18-6

oxirene

3543-73-5

ethyl 4‐(5‐amino‐1‐methyl‐1H‐benzo[d]imidazol‐2‐yl)butanoate

3543-74-6

4-{5-[bis-(2-hydroxyl-ethyl)-amino]-1-methyl-1H-benzoimidazol-2yl}-butyric acid ethyl ester

Conditions
ConditionsYield
With sodium acetate; acetic acid In water at 0 - 25℃; for 23h; Concentration; Temperature; Time; Reagent/catalyst; Solvent;78.53%

1-Methyl-5-amino-1H-benzimidazole-2-butanoic acid ethyl ester Specification

The 1-Methyl-5-amino-1H-benzimidazole-2-butanoic acid ethyl ester is an organic compound with the formula C14H19N3O2. The systematic name of this chemical is ethyl 4-(5-amino-1-methyl-benzimidazol-2-yl)butanoate. With the CAS registry number 3543-73-5, it is also named as 1H-benzimidazole-2-butanoic acid, 5-amino-1-methyl-, ethyl ester.

The other characteristics of 1-Methyl-5-amino-1H-benzimidazole-2-butanoic acid ethyl ester can be summarized as: (1)ACD/LogP: 1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.69; (4)ACD/LogD (pH 7.4): 1.67; (5)#H bond acceptors: 5; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 7; (8)Polar Surface Area: 70.14 Å2; (9)Index of Refraction: 1.59; (10)Molar Refractivity: 72.76 cm3; (11)Molar Volume: 215.3 cm3; (12)Polarizability: 28.84×10-24 cm3; (13)Surface Tension: 44.5 dyne/cm; (14)Density: 1.21 g/cm3; (15)Flash Point: 239 °C; (16)Enthalpy of Vaporization: 73.43 kJ/mol; (17)Boiling Point: 471.6 °C at 760 mmHg; (18)Vapour Pressure: 4.61E-09 mmHg at 25°C.

People can use the following data to convert to the molecule structure. 
1. SMILES:CCOC(=O)CCCc1nc2cc(ccc2n1C)N
2. InChI:InChI=1/C14H19N3O2/c1-3-19-14(18)6-4-5-13-16-11-9-10(15)7-8-12(11)17(13)2/h7-9H,3-6,15H2,1-2H3 
3. InChIKey:JUMGOLYNZBZPKE-UHFFFAOYAM
4. Std. InChI:InChI=1S/C14H19N3O2/c1-3-19-14(18)6-4-5-13-16-11-9-10(15)7-8-12(11)17(13)2/h7-9H,3-6,15H2,1-2H3
5. Std. InChIKey:JUMGOLYNZBZPKE-UHFFFAOYSA-N

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