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444-15-5

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Basic Information
CAS No.: 444-15-5
Name: DIALURIC ACID (100MGX5)
Article Data: 37
Molecular Structure:
Molecular Structure of 444-15-5 (DIALURIC ACID (100MGX5))
Formula: C4H4N2O4
Molecular Weight: 144.087
Synonyms: 5-Hydroxypyrimidine-2,4,6(1H,3H,5H)-trione;Dialuric acid;5-Hydroxy-pyrimidine-2,4,6-trione;
EINECS: 207-145-0
Density: 1.696 g/cm3
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Specification

The 2,4,6(1H,3H,5H)-Pyrimidinetrione,5-hydroxy-, with the CAS registry number 444-15-5, is also known as 5-Hydroxypyrimidine-2,4,6(1H,3H,5H)-trione. It belongs to the product category of Pyrimidine. Its EINECS registry number is 207-145-0. This chemical's molecular formula is C4H4N2O4 and molecular weight is 144.09. What's more, its systematic name is called 5-Hydroxy-2,4,6(1H,3H,5H)-pyrimidinetrione.

Physical properties about 2,4,6(1H,3H,5H)-Pyrimidinetrione,5-hydroxy- are: (1)ACD/LogP: -2.219; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.72; (4)ACD/LogD (pH 7.4): -4.67; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 95.5 Å2; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 27.125 cm3; (15)Molar Volume: 85 cm3; (16)Polarizability: 10.753×10-24cm3; (17)Surface Tension: 71.931 dyne/cm; (18)Density: 1.695 g/cm3.

Preparation of 2,4,6(1H,3H,5H)-Pyrimidinetrione,5-hydroxy-: this chemical can be prepared by pyrimidinetetraone. This reaction needs reagent 2-amino-4-methylpyridine and solvent trifluoroacetic acid at ambient temperature. The reaction time is 3 hours. The yield is 58 %.

2,4,6(1H,3H,5H)-Pyrimidinetrione,5-hydroxy- can be prepared by pyrimidinetetraone.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1NC(=O)NC(=O)C1O
(2) InChI: InChI=1S/C4H4N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1,7H,(H2,5,6,8,9,10)
(3) InChIKey: BVEWMNTVZPFPQI-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 2gm/kg (2000mg/kg)   Farmakologiya i Toksikologiya Vol. 37, Pg. 482, 1974.