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Cas Database

Name	2-Propyl-1H-imidazole-4,5-dicarboxy acid	EINECS	1312995-182-4
CAS No.	58954-23-7	Density	1.464 g/cm³
PSA	103.28000	LogP	0.75860
Solubility	N/A	Melting Point	262-264 °C(Solv: ethanol (64-17-5))
Formula	C₈H₁₀N₂O₄	Boiling Point	552.885 °C at 760 mmHg
Molecular Weight	198.178	Flash Point	288.174 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	Imidazole-4,5-dicarboxylicacid, 2-propyl- (6CI);IEM 1795;	Article Data	14

2-Propyl-1H-imidazole-4,5-dicarboxy acid Synthetic route

: 51802-42-7
2-propylimidazole-4,5-dicarbonitrile

: 58954-23-7
2-propyl-1H-imidazole-4,5-dicarboxylic acid

Conditions

Conditions	Yield
With hydrogenchloride In water at 100℃; for 0.0333333h; Temperature;	96.5%
With hydrogenchloride; water for 4h; Reflux; Large scale reaction;	95%
With hydrogenchloride for 8h; Heating;	80%

: 5465-29-2
2-propyl-1H-benzimidazole

: 58954-23-7
2-propyl-1H-imidazole-4,5-dicarboxylic acid

Conditions

Conditions	Yield
With sodium tungstate; disodium hydrogenphosphate; potassium dihydrogenphosphate; dihydrogen peroxide In water at 100℃; for 1h; pH=4.9; Concentration; pH-value; Temperature;	85.5%
With sulfuric acid; dihydrogen peroxide In water at 100 - 120℃; for 0.5h; Concentration;	72%
With sulfuric acid; dihydrogen peroxide In water for 3h; Reflux;	35%

: 144689-94-1
2-propyl-1H-imidazole-4, 5-diethyl azodicarboxylate

: 58954-23-7
2-propyl-1H-imidazole-4,5-dicarboxylic acid

Conditions

Conditions	Yield
With sodium hydroxide In tetrahydrofuran at 50℃; for 4h;	85%

: 87-69-4
L-Tartaric acid

: 123-72-8
butyraldehyde

: 58954-23-7
2-propyl-1H-imidazole-4,5-dicarboxylic acid

Conditions

Conditions	Yield
Stage #1: L-Tartaric acid With sulfuric acid; nitric acid at 43 - 46℃; for 1.61667h; Stage #2: butyraldehyde With ammonium hydroxide In 1-methyl-pyrrolidin-2-one at -10 - 4℃; Solvent; Temperature;	46%

: 5465-29-2
2-propyl-1H-benzimidazole

A: 570-22-9
4,5-imidazoledicarboxylic acid

B: 58954-23-7
2-propyl-1H-imidazole-4,5-dicarboxylic acid

Conditions

Conditions	Yield
With sulfuric acid; dihydrogen peroxide In water at 100 - 130℃;	A 31% B 1%

: 123-72-8
butyraldehyde

dinitrate of/the/ (+)-tartaric acid: dinitrate of/the/ (+)-tartaric acid

: 58954-23-7
2-propyl-1H-imidazole-4,5-dicarboxylic acid

Conditions

Conditions	Yield
With ammonia

: 610-20-8
di-O-nitro-tartaric acid

: 123-72-8
butyraldehyde

: 58954-23-7
2-propyl-1H-imidazole-4,5-dicarboxylic acid

Conditions

Conditions	Yield
With ammonium hydroxide at 0℃; for 0.5h;	97 g

: 43083-12-1
1,1,1-trimethoxybutane

: 1187-42-4
diaminomaleonitrile

: 58954-23-7
2-propyl-1H-imidazole-4,5-dicarboxylic acid

Conditions

Conditions	Yield
In methanol Reflux;

: 67-56-1
methanol

: 58954-23-7
2-propyl-1H-imidazole-4,5-dicarboxylic acid

: 124750-59-0
2-propyl-4,5-bis(methoxycarbonyl)-imidazole

Conditions

Conditions	Yield
With thionyl chloride at 40 - 45℃; Large scale reaction;	96%
With thionyl chloride at 43℃; for 11h;
Stage #1: methanol; 2-propyl-1H-imidazole-4,5-dicarboxylic acid With thionyl chloride Reflux; Stage #2: With sodium hydroxide In water for 0.25h;

: 58954-23-7
2-propyl-1H-imidazole-4,5-dicarboxylic acid

: 64-17-5
ethanol

: 144689-94-1
2-propyl-1H-imidazole-4, 5-diethyl azodicarboxylate

Conditions

Conditions	Yield
Stage #1: 2-propyl-1H-imidazole-4,5-dicarboxylic acid; ethanol With hydrogenchloride; thionyl chloride at 5℃; for 0.166667h; Stage #2: for 1.5h; Heating;	94%
With hydrogenchloride Ambient temperature;	86%
With thionyl chloride In water at 8℃; for 6.6h; Temperature; Reflux;	77%
at 0℃; for 12h; Reflux;

2-Propyl-1H-imidazole-4,5-dicarboxy acid Specification

The 1H-Imidazole-4,5-dicarboxylicacid, 2-propyl-, with the CAS registry number 58954-23-7, has the systematic name of 2-propyl-1H-imidazole-4,5-dicarboxylic acid. This chemical is usually applied as the intermediate of antar tablet Olmesartan, with the product categories including organic acids; API intermediates.

The characteristics of this chemical are as follows: (1)ACD/LogP: 1.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4; (4)ACD/LogD (pH 7.4): -5; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 103.28 ; (13)Index of Refraction: 1.608; (14)Molar Refractivity: 46.82 cm³; (15)Molar Volume: 135.363 cm³; (16)Polarizability: 18.561 ×10^-24 cm³; (17)Surface Tension: 77.525 dyne/cm; (18)Density: 1.464 g/cm³; (19)Flash Point: 288.174 °C; (20)Enthalpy of Vaporization: 87.714 kJ/mol; (21)Boiling Point: 552.885 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

In addition, you could convert the following datas into the molecular structure:
(1)SMILES:O=C(O)c1nc(nc1C(=O)O)CCC
(2)InChI:InChI=1/C8H10N2O4/c1-2-3-4-9-5(7(11)12)6(10-4)8(13)14/h2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)
(3)InChIKey:BGPZYJSOTDBJMV-UHFFFAOYAI

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