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CAS No.: | 37428-73-2 |
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Name: | 1-(1-adamantyl)imidazolidine-2,4,5-trione |
Molecular Structure: | |
Formula: | C13H16N2O3 |
Molecular Weight: | 248.2777 |
Synonyms: | 1-(tricyclo[3.3.1.13,7]dec-1-yl)imidazolidine-2,4,5-trione; |
Density: | 1.433 g/cm3 |
PSA: | 69.97000 |
LogP: | 1.24740 |
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The 1-(1-adamantyl)imidazolidine-2,4,5-trione, with the CAS registry number 37428-73-2, has the systematic name of 1-(tricyclo[3.3.1.13,7]dec-1-yl)imidazolidine-2,4,5-trione. It is also called 1-(1-adamantyl)imidazolidine-2,4,5-trione. And the molecular formula of the chemical is C13H16N2O3.
The characteristics of 1-(1-adamantyl)imidazolidine-2,4,5-trione are as followings: (1)ACD/LogP: 2.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.23; (4)ACD/LogD (pH 7.4): 1.23; (5)ACD/BCF (pH 5.5): 28.35; (6)ACD/BCF (pH 7.4): 2.85; (7)ACD/KOC (pH 5.5): 366.88; (8)ACD/KOC (pH 7.4): 36.85; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 57.69 Å2; (13)Index of Refraction: 1.626; (14)Molar Refractivity: 61.3 cm3; (15)Molar Volume: 173.1 cm3; (16)Polarizability: 24.3×10-24cm3; (17)Surface Tension: 65.7 dyne/cm; (18)Density: 1.433 g/cm3.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1C(=O)NC(=O)N1C34CC2CC(CC(C2)C3)C4
(2)InChI: InChI=1/C13H16N2O3/c16-10-11(17)15(12(18)14-10)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-9H,1-6H2,(H,14,16,18)
(3)InChIKey: HSAMZIXLIWFURG-UHFFFAOYAH