CAS No.3273-68-5,1H-BENZIMIDAZOLE-1-BUTANOIC ACID, 2,3-DIHYDRO-2-OXO Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3273-68-5
Name:	1H-BENZIMIDAZOLE-1-BUTANOIC ACID, 2,3-DIHYDRO-2-OXO
Article Data:	8

Formula:	C₁₁H₁₂N₂O₃
Molecular Weight:	220.228
Synonyms:	1-Benzimidazolinebutyricacid, 2-oxo- (7CI,8CI);
Density:	1.316 g/cm³
Melting Point:	175-176℃
Boiling Point:	422.74℃[at 101 325 Pa]
Appearance:	White solid
PSA:	75.09000
LogP:	1.19440

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

Conditions	Yield
With hydrogenchloride In water at 100℃; for 6h;	100%
With hydrogenchloride In 1,2-dimethoxyethane	96%
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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;

Raw Materials

52099-78-2

96-48-0

84461-86-9

Downstream Products

92260-81-6

Total:83 Page 1 of 3 1 2 3 Next>>

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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