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CAS No.: | 93289-23-7 |
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Name: | 5-(2,3-dimethoxybenzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione |
Molecular Structure: | |
Formula: | C13H12N2O5 |
Molecular Weight: | 276.249 |
Synonyms: | NSC95896;5-(2,3-dimethoxybenzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione;5-(2,3-dimethoxybenzylidene)hexahydropyrimidine-2,4,6-trione;5-[(2,3-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione;5-(2,3-dimethoxybenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione; |
Density: | 1.355 g/cm3 |
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The 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[(2,3-dimethoxyphenyl)methylene]-, with the CAS registry number 93289-23-7, has the systematic name of 5-(2,3-dimethoxybenzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione. And the molecular formula of the chemical is C13H12N2O5.
The characteristics of 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[(2,3-dimethoxyphenyl)methylene]- are as followings: (1)ACD/LogP: 1.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.01; (4)ACD/LogD (pH 7.4): 0.53; (5)ACD/BCF (pH 5.5): 3.45; (6)ACD/BCF (pH 7.4): 1.12; (7)ACD/KOC (pH 5.5): 83.71; (8)ACD/KOC (pH 7.4): 27.27; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 76.15 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 69.53 cm3; (15)Molar Volume: 203.8 cm3; (16)Polarizability: 27.56×10-24cm3; (17)Surface Tension: 52.1 dyne/cm; (18)Density: 1.355 g/cm3.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C2C(=C/c1cccc(OC)c1OC)\C(=O)NC(=O)N2
(2)InChI: InChI=1/C13H12N2O5/c1-19-9-5-3-4-7(10(9)20-2)6-8-11(16)14-13(18)15-12(8)17/h3-6H,1-2H3,(H2,14,15,16,17,18)
(3)InChIKey: LCCUUCQPGCXPFZ-UHFFFAOYAR