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Basic Information

Molecular Structure:
CAS No.:	645-65-8
Name:	Imidazole-4-acetic acid
Article Data:	12

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

Synthetic route

: 18502-05-1
4-cyanomethylimidazole

: 645-65-8
2-(1H-imidazol-4-yl)acetic acid

Conditions

Conditions	Yield
With ethanol; sodium
With sodium hydroxide; water
With hydrogenchloride; water

α-oxy-β--propionic acid: α-oxy-β--propionic acid

: 645-65-8
2-(1H-imidazol-4-yl)acetic acid

Conditions

Conditions	Yield
With barium permanganate; sulfuric acid

: 872-82-2
2-(1H-imidazol-4-yl)ethanol

: 7732-18-5
water

: 645-65-8
2-(1H-imidazol-4-yl)acetic acid

Conditions

Conditions	Yield
UV-Licht.Irradiation;

: 3465-72-3
urocanic Acid

A: 645-65-8
2-(1H-imidazol-4-yl)acetic acid

B: 3034-50-2
4(5)formylimidazole

C: 1072-84-0
imidazole-4-carboxylic acid

D: 7699-35-6
(Z)-urocanic acid

Conditions

Conditions	Yield
With dihydrogen peroxide pH=7.2; Product distribution / selectivity; aqueous phosphate buffer; UV-irradiation;

...Expand

: 3465-72-3
urocanic Acid

A: 645-65-8
2-(1H-imidazol-4-yl)acetic acid

B: 3034-50-2
4(5)formylimidazole

C: 1072-84-0
imidazole-4-carboxylic acid

Conditions

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;

...Expand

: 67-56-1
methanol

: 645-65-8
2-(1H-imidazol-4-yl)acetic acid

: 4200-46-8
(1H-imidazol-4-yl)-acetic acid methyl ester

Conditions

Conditions	Yield
With thionyl chloride for 4h; Reflux;	99%
With hydrogenchloride Heating;
With hydrogenchloride
With thionyl chloride at 70℃;

: 67-56-1
methanol

: 645-65-8
2-(1H-imidazol-4-yl)acetic acid

: 51718-80-0
methyl 2-(1H-imidazol-4-yl)acetate hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In 1,4-dioxane at 60℃;	98%
With thionyl chloride for 4h; Heating / reflux;

: 645-65-8
2-(1H-imidazol-4-yl)acetic acid

: 142643-14-9
(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)

: (1S,2S)-2,3-dihydro-1'-(((7,7-dimethyl-2-((4-imidazolylacetyl)amino)bicyclo<2.2.1>hept-1-yl)methyl)sulfonyl)spiro(1H-indene-1,4'-piperidine)

Conditions

Conditions	Yield
With N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; 1-hydroxybenzotriazol-hydrate; triethylamine In N,N-dimethyl-formamide at 25℃; for 18h;	92%

: 64-17-5
ethanol

: 645-65-8
2-(1H-imidazol-4-yl)acetic acid

: 28782-45-8
(1H-imidazol-4-yl)-acetic acid ethyl ester

Conditions

Conditions	Yield
With sulfuric acid	90%
With acetyl chloride for 5h;

: 645-65-8
2-(1H-imidazol-4-yl)acetic acid

: 70-34-8
2,4-Dinitrofluorobenzene

: 153527-31-2
[1-(2,4-dinitrophenyl)-1H-imidazol-4-yl]acetic acid

Conditions

Conditions	Yield
With sodium hydrogencarbonate In N,N-dimethyl-formamide	72%

Raw Materials

872-82-2

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Specification

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 C₅H₆N₂O₂and 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