CAS No.1072-84-0,1H-Imidazole-4-carboxylic acid Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	1072-84-0
Name:	1H-Imidazole-4-carboxylic acid
Article Data:	28

Formula:	C₄H₄N₂O₂
Molecular Weight:	112.088
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;
EINECS:	214-017-8
Density:	1.524 g/cm³
Melting Point:	243-245 °C
Boiling Point:	495 °C at 760 mmHg
Flash Point:	253.2 °C
Appearance:	Gray or tan powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36-37/39
PSA:	65.98000
LogP:	0.10790

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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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