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| CAS No.: | 3543-73-5 |
|---|---|
| Name: | 1-Methyl-5-amino-1H-benzimidazole-2-butanoic acid ethyl ester |
| Molecular Structure: | |
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| Formula: | C14H19N3O2 |
| Molecular Weight: | 261.324 |
| Synonyms: | 2-Benzimidazolebutyricacid, 5-amino-1-methyl-, ethyl ester (7CI,8CI); |
| EINECS: | 680-673-0 |
| Density: | 1.21 g/cm3 |
| Melting Point: | 130-135 °C |
| Boiling Point: | 471.6 °C at 760 mmHg |
| Flash Point: | 239 °C |
| Appearance: | Brown solid |
| PSA: | 70.14000 |
| LogP: | 2.62250 |
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- 852475-26-4MC1568
- 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| With triethylamine In dichloromethane at 0 - 20℃; | 83% |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| With sodium acetate; acetic acid In water at 0 - 25℃; for 23h; Concentration; Temperature; Time; Reagent/catalyst; Solvent; | 78.53% |
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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