Ethyl imidazole-4-carboxylate supplier

Name
Ethyl imidazole-4-carboxylate
EINECS 800-612-5
CAS No. 23785-21-9
Article Data20
CAS DataBase
Density 1.214 g/cm³
Solubility Soluble in dimethyl sulfoxide and methanol. Slightly soluble in water.
Melting Point 160-162 °C
Formula C₆H₈N₂O₂
Boiling Point 319.5 °C at 760 mmHg
Molecular Weight 140.142
Flash Point 147 °C
Transport Information
Appearance White crystalline powder
Safety 24/25
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms 1H-Imidazole-4-carboxylicacid, ethyl ester (9CI);Imidazole-4-carboxylic acid, ethyl ester (6CI,8CI);4-(Ethoxycarbonyl)imidazole;4-Carbethoxyimidazole;C 751(pharmaceutical);Ethyl 1H-imidazole-4-carboxylate;Ethyl4-imidazolecarboxylate;NSC 191283;
PSA 54.98000
LogP 0.58640

Ethyl imidazole-4-carboxylate Specification

The IUPAC name of 1H-Imidazole-5-carboxylicacid, ethyl ester is ethyl 1H-imidazole-5-carboxylate. With the CAS registry number 23785-21-9, it is also named as Imidazole-5-carboxylic acid, ethyl ester; C 751. The product's categories are blocks, carboxes, imidazoles, pharmacetical and heterocycle. It is white crystalline powder which is soluble in ethanol, dilute hydrochloric acid, alkali hydroxide solution, and slightly soluble in water. This chemical can be used as anti-leptospirosis drug. 1H-Imidazole-5-carboxylicacid, ethyl ester is obtained by acetyl glycine with condensation, cyclization and elimination.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.58; (4)ACD/LogD (pH 7.4): 0.59; (5)ACD/BCF (pH 5.5): 1.62; (6)ACD/BCF (pH 7.4): 1.66; (7)ACD/KOC (pH 5.5): 48.7; (8)ACD/KOC (pH 7.4): 50.11; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.521; (13)Molar Refractivity: 35.18 cm³; (14)Molar Volume: 115.3 cm³; (15)Polarizability: 13.94×10^-24 cm³; (16)Surface Tension: 49.2 dyne/cm; (17)Enthalpy of Vaporization: 56.11 kJ/mol; (18)Vapour Pressure: 0.000337 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Tautomer Count: 4; (21)Exact Mass: 140.058578; (22)MonoIsotopic Mass: 140.058578; (23)Topological Polar Surface Area: 55; (24)Heavy Atom Count: 10; (25)Complexity: 127.

People can use the following data to convert to the molecule structure.
1.SMILES: O=C(OCC)c1cncn1;
2.InChI: InChI=1/C6H8N2O2/c1-2-10-6(9)5-3-7-4-8-5/h3-4H,2H2,1H3,(H,7,8);
3.InChIKey: KLWYPRNPRNPORS-UHFFFAOYAA.

Product Name

Ethyl imidazole-4-carboxylate

Ethyl imidazole-4-carboxylate Specification

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