5-Amino-4-imidazolecarboxamide

Reported in EPA TSCA Inventory.

The 5-Aminoimidazole-4-carboxamide, with the CAS registry number 360-97-4 and EINECS registry number 206-641-4, has the IUPAC name and systematic name of 4-amino-1H-imidazole-5-carboxamide. It is a kind of white to off-white solid, and belongs to the follwing product categories: Pharmacetical; Imidazol&Benzimidazole; Various Metabolites and Impurities; Bases & Related Reagents; Metabolites & Impurities; Nucleotides; Building Blocks; Heterocyclic Building Blocks; Imidazoles. And the molecular formula of the chemical is C₄H₆N₄O.

The physical properties of 5-Aminoimidazole-4-carboxamide are as followings: (1)ACD/LogP: -1.10; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.17; (4)ACD/LogD (pH 7.4): -1.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.06; (8)ACD/KOC (pH 7.4): 5.99; (9)#H bond acceptors: 5; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 41.37 Å²; (13)Index of Refraction: 1.707; (14)Molar Refractivity: 31.94 cm³; (15)Molar Volume: 81.9 cm³; (16)Polarizability: 12.66×10^-24cm³; (17)Surface Tension: 103.2 dyne/cm; (18)Density: 1.538 g/cm³; (19)Flash Point: 269.6 °C; (20)Enthalpy of Vaporization: 79.55 kJ/mol; (21)Boiling Point: 522.1 °C at 760 mmHg; (22)Vapour Pressure: 5.33E-11 mmHg at 25°C.

Preparation and uses of 5-Aminoimidazole-4-carboxamide: It can be prepared by the cyclization of α-amidine-α-formyl-amino acetamide hydrochloride in the presence of solution, such as xylene. And it is also used as pharmaceutical intermediates.

You should be cautious while dealing with this chemical. It is harmful if swallowed, and it also irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.    

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N)c1c(ncn1)N
(2)InChI: InChI=1/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)
(3)InChIKey: DVNYTAVYBRSTGK-UHFFFAOYAN

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	2gm/kg (2000mg/kg)		Gann. Japanese Journal of Cancer Research. Vol. 59, Pg. 207, 1968.