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4-(2-Oxo-2,3-dihydro-1H-benzimidazol-1-yl)butanoic acid
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Name

4-(2-Oxo-2,3-dihydro-1H-benzimidazol-1-yl)butanoic acid

 EINECS N/A
CAS No. 3273-68-5 Density 1.316 g/cm3
PSA 75.09000 LogP 1.19440
Solubility N/A Melting Point 175-176℃
Formula C11H12N2O3 Boiling Point 422.74℃[at 101 325 Pa]
Molecular Weight 220.228 Flash Point N/A
Transport Information N/A Appearance White solid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 3273-68-5 (1H-BENZIMIDAZOLE-1-BUTANOIC ACID, 2,3-DIHYDRO-2-OXO) Hazard Symbols N/A
Synonyms

1-Benzimidazolinebutyricacid, 2-oxo- (7CI,8CI);

Article Data 8

4-(2-Oxo-2,3-dihydro-1H-benzimidazol-1-yl)butanoic acid Synthetic route

52099-78-2

4-(3-isopropenyl-2-oxo-2,3-dihydro-benzoimidazol-1-yl)-butyric acid

3273-68-5

4-(1,2-dihydro-2-oxobenzo[d]imidazole-3-yl)butanoic acid

Conditions
ConditionsYield
With hydrogenchloride In water at 100℃; for 6h;100%
With hydrogenchloride In 1,2-dimethoxyethane96%
With hydrogenchloride In tetrahydrofuran; water for 2h;
With hydrogenchloride; water In tetrahydrofuran for 2h;
52099-72-6

1,3-dihydro-1-(1-methylethenyl)-2H-benzimidazol-2-one

3153-37-5

methyl 4-chlorobutyrate

3273-68-5

4-(1,2-dihydro-2-oxobenzo[d]imidazole-3-yl)butanoic acid

Conditions
ConditionsYield
Stage #1: 1,3-dihydro-1-(1-methylethenyl)-2H-benzimidazol-2-one; methyl 4-chlorobutyrate With tetrabutylammomium bromide; potassium carbonate; potassium iodide In dimethyl sulfoxide at 110 - 115℃;
Stage #2: With water; sodium hydroxide at 95 - 100℃; for 6h;
Stage #3: With hydrogenchloride In water at 80 - 85℃;		95%
96-48-0

4-butanolide

84461-86-9

sodium salt of N-isopropenylbenzimidazolin-2-one

3273-68-5

4-(1,2-dihydro-2-oxobenzo[d]imidazole-3-yl)butanoic acid

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 160 - 170℃; for 2h;30%
84461-86-9

sodium salt of N-isopropenylbenzimidazolin-2-one

3273-68-5

4-(1,2-dihydro-2-oxobenzo[d]imidazole-3-yl)butanoic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 2) 4 N hydrochloric acid / 1) DMF, 150 deg C to 160 deg C, 2 h, 2) water
2: 100 percent / 4 N HCl / H2O / 6 h / 100 °C
View Scheme

ethyl 2,3-dihydro-2-oxo-1H-benzimidazol-1-butanoate

3273-68-5

4-(1,2-dihydro-2-oxobenzo[d]imidazole-3-yl)butanoic acid

Conditions
ConditionsYield
With sodium hydroxide In methanol; water
52099-72-6

1,3-dihydro-1-(1-methylethenyl)-2H-benzimidazol-2-one

3273-68-5

4-(1,2-dihydro-2-oxobenzo[d]imidazole-3-yl)butanoic acid

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: potassium carbonate / acetone / 18 h / Heating / reflux
2.1: sodium hydroxide; water / tetrahydrofuran / 20 °C / Heating / reflux
2.2: 0.5 h / 2 °C
3.1: hydrogenchloride; water / tetrahydrofuran / 2 h
View Scheme
95-54-5

1,2-diamino-benzene

3273-68-5

4-(1,2-dihydro-2-oxobenzo[d]imidazole-3-yl)butanoic acid

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: 1,8-diazabicyclo[5.4.0]undec-7-ene / xylene / 60.5 h / 120 - 150 °C
2.1: potassium carbonate / acetone / 18 h / Heating / reflux
3.1: sodium hydroxide; water / tetrahydrofuran / 20 °C / Heating / reflux
3.2: 0.5 h / 2 °C
4.1: hydrogenchloride; water / tetrahydrofuran / 2 h
View Scheme
116199-87-2

ethyl 2,3-dihydro-3-(1-methyl-ethenyl)-2-oxo-1H-benzimidazol-1-butanoate

3273-68-5

4-(1,2-dihydro-2-oxobenzo[d]imidazole-3-yl)butanoic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: sodium hydroxide; water / tetrahydrofuran / 20 °C / Heating / reflux
1.2: 0.5 h / 2 °C
2.1: hydrogenchloride; water / tetrahydrofuran / 2 h
View Scheme
3273-68-5

4-(1,2-dihydro-2-oxobenzo[d]imidazole-3-yl)butanoic acid

92260-81-6

5,6-dihydroimidazo[4,5,1-jk][1]benzazepin-2,7-[1H,4H]-dione

Conditions
ConditionsYield
With aluminium trichloride; thionyl chloride 2.) 1,2-dichloroethane; Yield given. Multistep reaction;
Multi-step reaction with 2 steps
1.1: oxalyl dichloride / N,N-dimethyl-formamide / dichloromethane / 10 - 20 °C / Industry scale; Inert atmosphere
2.1: aluminum (III) chloride / dichloromethane / 58 - 60 °C / 2025.2 Torr / Industry scale
2.2: 5 - 20 °C / Industry scale
View Scheme
Stage #1: 4-(1,2-dihydro-2-oxobenzo[d]imidazole-3-yl)butanoic acid With thionyl chloride In dichloromethane at 20℃; for 2h;
Stage #2: With aluminum (III) chloride In dichloromethane at 20℃; Heating / reflux;
3273-68-5

4-(1,2-dihydro-2-oxobenzo[d]imidazole-3-yl)butanoic acid

1021910-67-7

chloro 2,3-dihydro-2-oxo-1H-benzimidazol-1-butanoate

Conditions
ConditionsYield
With thionyl chloride In dichloromethane at 20 - 25℃; for 2h;
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 10 - 20℃; for 2 - 6h; Product distribution / selectivity;
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 10 - 20℃; Industry scale; Inert atmosphere;
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 10 - 20℃; Industry scale; Inert atmosphere;

4-(2-Oxo-2,3-dihydro-1H-benzimidazol-1-yl)butanoic acid Specification

The CAS register number of 1H-Benzimidazole-1-butanoicacid, 2,3-dihydro-2-oxo- is 3273-68-5. The systematic name about this chemical is 4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)butanoic acid. The molecular formula about this chemical is C11H12N2O3 and the molecular weight is 220.22.

Physical properties about 1H-Benzimidazole-1-butanoicacid, 2,3-dihydro-2-oxo- are: (1)ACD/LogP: 1.20; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 9; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 5; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 69.64 Å2; (10)Index of Refraction: 1.589; (11)Molar Refractivity: 56.406 cm3; (12)Molar Volume: 167.329 cm3; (13)Polarizability: 22.361x10-24cm3; (14)Surface Tension: 54.484 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)CCCN1c2ccccc2NC1=O
(2)InChI: InChI=1/C11H12N2O3/c14-10(15)6-3-7-13-9-5-2-1-4-8(9)12-11(13)16/h1-2,4-5H,3,6-7H2,(H,12,16)(H,14,15)
(3)InChIKey: PTNUQSFEJXMNOQ-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C11H12N2O3/c14-10(15)6-3-7-13-9-5-2-1-4-8(9)12-11(13)16/h1-2,4-5H,3,6-7H2,(H,12,16)(H,14,15)
(5)Std. InChIKey: PTNUQSFEJXMNOQ-UHFFFAOYSA-N

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