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58713-02-3

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Basic Information
CAS No.: 58713-02-3
Name: 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-acetyl-
Molecular Structure:
Molecular Structure of 58713-02-3 (2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-acetyl-)
Formula: C6H6N2O4
Molecular Weight: 170.125
Synonyms: Barbituric acid, 5-acetyl- (6CI,7CI);5-Acetylbarbituricacid;
Density: 1.426 g/cm3
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Specification

The CAS registry number of 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-acetyl- is 58713-02-3. This chemical's molecular formula is C6H6N2O4 and molecular weight is 170.12. Its systematic name is called 5-acetylpyrimidine-2,4,6(1H,3H,5H)-trione.

Physical properties of 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-acetyl-: (1)ACD/LogP: -1.58; (2)ACD/LogD (pH 5.5): -4.07; (3)ACD/LogD (pH 7.4): -4.08; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 6; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.494; (12)Molar Refractivity: 34.74 cm3; (13)Molar Volume: 119.2 cm3; (14)Surface Tension: 49.1 dyne/cm; (15)Density: 1.426 g/cm3.

Preparation: this chemical can be prepared by pyrimidine-2,4,6-trione and acetic acid anhydride by heating. This reaction will need reagent cc. H2SO4. The reaction time is 1 hour. The yield is about 95%.

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-acetyl- can be prepared by pyrimidine-2,4,6-trione and acetic acid anhydride by heating

Uses of 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-acetyl-: it can be used to produce 5-{1-[N'-(4-nitro-phenyl)-hydrazino]-ethylidene}-pyrimidine-2,4,6-trione by heating. This reaction will need reagent methanol. The yield is about 73%.

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-acetyl- can be used to produce 5-{1-[N'-(4-nitro-phenyl)-hydrazino]-ethylidene}-pyrimidine-2,4,6-trione by heating

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1NC(=O)NC(=O)C1C(=O)C
(2)InChI: InChI=1/C6H6N2O4/c1-2(9)3-4(10)7-6(12)8-5(3)11/h3H,1H3,(H2,7,8,10,11,12)
(3)InChIKey: JYCJAUHMORTXOQ-UHFFFAOYAD