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1H-Imidazole-4-carboxylic acid

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Name

1H-Imidazole-4-carboxylic acid

EINECS 214-017-8
CAS No. 1072-84-0 Density 1.524 g/cm3
PSA 65.98000 LogP 0.10790
Solubility N/A Melting Point 243-245 °C
Formula C4H4N2O2 Boiling Point 495 °C at 760 mmHg
Molecular Weight 112.088 Flash Point 253.2 °C
Transport Information N/A Appearance Gray or tan powder
Safety 26-36-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 1072-84-0 (1H-Imidazole-4-carboxylic acid) Hazard Symbols IrritantXi
Synonyms

1H-Imidazole-4-carboxylicacid (9CI);Imidazole-4(or 5)-carboxylic acid (6CI,7CI);Imidazole-4-carboxylicacid (8CI);4-Carboxyimidazole;Imidazole-5-carboxylic acid;NSC 32340;

Article Data 28

1H-Imidazole-4-carboxylic acid Specification

The IUPAC name of this product is 1H-imidazole-5-carboxylic acid. With the CAS registry number 1072-84-0, it is also named as 4-Carboxyimidazole. The product's categories are blocks; carboxes; imidazoles; imidazoles, pyrroles, pyrazoles, pyrrolidines; pharmacetical; heterocyclic compounds; heterocycle; imidaxoles; carboxylic acids; imidazoles & benzimidazoles; building blocks; heterocyclic building blocks. In addition, 1H-Imidazole-4-carboxylic acid is gray or tan powder which should be stored in refrigerator.

The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.87; (4)ACD/LogD (pH 7.4): -3.23; (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: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.616; (13)Molar Refractivity: 25.7 cm3; (14)Molar Volume: 73.5 cm3; (15)Polarizability: 10.19×10-24 cm3; (16)Surface Tension: 84.9 dyne/cm; (17)Enthalpy of Vaporization: 80.3 kJ/mol; (18)Vapour Pressure: 1.29E-10 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 4; (21)Exact Mass: 112.027277; (22)MonoIsotopic Mass: 112.027277; (23)Topological Polar Surface Area: 66; (24)Heavy Atom Count: 8.

Preparation of 1H-Imidazole-4-carboxylic acid: It can be obtained by 1H-imidazole-4,5-dicarboxylic acid with acetic anhydride under heating. The reaction time is 5 hours. The yield is 80%.

Uses of 1H-Imidazole-4-carboxylic acid: It can react with ethanol to get 1(3)H-imidazole-4-carboxylic acid ethyl ester. This reaction needs reagent conc. H2SO4 by heating. The reaction time is 36 hours. The yield is 90%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, suitable gloves and eye/face protection.

People can use the following data to convert to the molecule structure. 
1. SMILES: O=C(O)c1cncn1;
2. InChI: InChI=1/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8).

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1650mg/kg (1650mg/kg)   Progress in Biochemical Pharmacology. Vol. 1, Pg. 542, 1965.

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