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CAS No.: | 645-65-8 |
---|---|
Name: | Imidazole-4-acetic acid |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C5H6N2O2 |
Molecular Weight: | 126.115 |
Synonyms: | 1H-Imidazole-4-aceticacid (9CI);Imidazole-4(or 5)-acetic acid (6CI);Imidazole-4-acetic acid (8CI);(1H-Imidazol-4-yl)acetic acid;(3H-Imidazol-4-yl)acetic acid;(Imidazol-4-yl)acetic acid;2-(1H-Imidazol-5-yl)acetic acid;4-(Carboxymethyl)-1H-imidazole;I-4-AA;Imidazol-4(5)-ylacetic acid;Imidazoleacetic acid;NSC 60104;Imidazole-4-acetic acid; |
Density: | 1.426 g/cm3 |
Melting Point: | 217-219 °C (decomp) |
Boiling Point: | 447.343 °C at 760 mmHg |
Flash Point: | 224.345 °C |
PSA: | 65.98000 |
LogP: | 0.03680 |
4-cyanomethylimidazole
2-(1H-imidazol-4-yl)acetic acid
Conditions | Yield |
---|---|
With ethanol; sodium | |
With sodium hydroxide; water | |
With hydrogenchloride; water |
2-(1H-imidazol-4-yl)acetic acid
Conditions | Yield |
---|---|
With barium permanganate; sulfuric acid |
Conditions | Yield |
---|---|
UV-Licht.Irradiation; |
urocanic Acid
A
2-(1H-imidazol-4-yl)acetic acid
B
4(5)formylimidazole
C
imidazole-4-carboxylic acid
D
(Z)-urocanic acid
Conditions | Yield |
---|---|
With dihydrogen peroxide pH=7.2; Product distribution / selectivity; aqueous phosphate buffer; UV-irradiation; |
urocanic Acid
A
2-(1H-imidazol-4-yl)acetic acid
B
4(5)formylimidazole
C
imidazole-4-carboxylic acid
Conditions | Yield |
---|---|
With dihydrogen peroxide pH=7.2; Product distribution / selectivity; Fenton Oxidation; aqueous phosphate buffer; | |
With dihydrogen peroxide In water pH=7.2; Product distribution / selectivity; Fenton Oxidation; |
methanol
2-(1H-imidazol-4-yl)acetic acid
(1H-imidazol-4-yl)-acetic acid methyl ester
Conditions | Yield |
---|---|
With thionyl chloride for 4h; Reflux; | 99% |
With hydrogenchloride Heating; | |
With hydrogenchloride | |
With thionyl chloride at 70℃; |
methanol
2-(1H-imidazol-4-yl)acetic acid
methyl 2-(1H-imidazol-4-yl)acetate hydrochloride
Conditions | Yield |
---|---|
With hydrogenchloride In 1,4-dioxane at 60℃; | 98% |
With thionyl chloride for 4h; Heating / reflux; |
2-(1H-imidazol-4-yl)acetic acid
(1S,2S)-2,3-dihydro-1'-(((2-amino-7,7-dimethylbicyclo<2.2.1>hept-1-yl)methyl)sulfonyl)spiro(1H-indene-1,4'-piperidine)
Conditions | Yield |
---|---|
With N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; 1-hydroxybenzotriazol-hydrate; triethylamine In N,N-dimethyl-formamide at 25℃; for 18h; | 92% |
ethanol
2-(1H-imidazol-4-yl)acetic acid
(1H-imidazol-4-yl)-acetic acid ethyl ester
Conditions | Yield |
---|---|
With sulfuric acid | 90% |
With acetyl chloride for 5h; |
2-(1H-imidazol-4-yl)acetic acid
2,4-Dinitrofluorobenzene
[1-(2,4-dinitrophenyl)-1H-imidazol-4-yl]acetic acid
Conditions | Yield |
---|---|
With sodium hydrogencarbonate In N,N-dimethyl-formamide | 72% |
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The Imidazole-4-acetic acid, with the CAS registry number 645-65-8, is also known as 4-Imidazoleacetic acid and Imidazoleacetic acid (VAN). It belongs to the product category of Imidaxoles. This chemical's molecular formula is C5H6N2O2 and molecular weight is 126.11. Its IUPAC name and systematic name are the same which is called 2-(1H-imidazol-5-yl)acetic acid.
Physical properties about this chemical are: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 1; (4)ACD/KOC (pH 7.4): 1; (5)#H bond acceptors: 4; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 65.98 Å2; (9)Index of Refraction: 1.591; (10)Molar Refractivity: 29.891 cm3; (11)Molar Volume: 88.423 cm3; (12)Surface Tension: 74.087 dyne/cm; (13)Density: 1.426 g/cm3; (14)Flash Point: 224.345 °C; (15)Enthalpy of Vaporization: 74.367 kJ/mol; (16)Boiling Point: 447.343 °C at 760 mmHg; (17)Vapour Pressure: 0 mmHg at 25°C.
Uses of Imidazole-4-acetic acid: it can be used to produce [1-(2,4-dinitro-phenyl)-1H-imidazol-4-yl]-acetic acid. This reaction will need reagent sodium bicarbonate and solvent dimethylformamide. The yield is about 72%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C(NC=N1)CC(=O)O
(2)InChI: InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)
(3)InChIKey: PRJKNHOMHKJCEJ-UHFFFAOYSA-N