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98277-03-3

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Basic Information
CAS No.: 98277-03-3
Name: 5-(ACETYLOXYMETHYL)URACIL
Article Data: 5
Molecular Structure:
Molecular Structure of 98277-03-3 (5-(ACETYLOXYMETHYL)URACIL)
Formula: C7H8N2O4
Molecular Weight: 184.152
Synonyms: Uracil,5-(hydroxymethyl)-, acetate (6CI);
Density: 1.311 g/cm3
PSA: 92.02000
LogP: -0.87370
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Specification

The 2,4(1H,3H)-Pyrimidinedione,5-[(acetyloxy)methyl]-, with its CAS registry number 98277-03-3, has the systematic name of (2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl acetate. And it has the molecular formula of C7H8N2O4 and the molecular weight of 184.15. When store it, you should keep it in the dry and well-ventilated place.

The characteristics of 2,4(1H,3H)-Pyrimidinedione,5-[(acetyloxy)methyl]- are as follows: (1)ACD/LogP: -1.28; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 19; (6)ACD/KOC (pH 7.4): 17; (7)#H bond acceptors: 6; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 84.5 Å2; (11)Index of Refraction: 1.492; (12)Molar Refractivity: 40.738 cm3; (13)Molar Volume: 140.362 cm3; (14)Polarizability: 16.15×10-24 cm3; (15)Surface Tension: 41.847 dyne/cm; (16)Density: 1.312 g/cm3.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:O=C1NC(=O)N\C=C1\COC(C)=O
(2)InChI:InChI=1/C7H8N2O4/c1-4(10)13-3-5-2-8-7(12)9-6(5)11/h2H,3H2,1H3,(H2,8,9,11,12)
(3)InChIKey:ZCZLFOLDLIUNHA-UHFFFAOYAM
(4)Std. InChI:InChI=1S/C7H8N2O4/c1-4(10)13-3-5-2-8-7(12)9-6(5)11/h2H,3H2,1H3,(H2,8,9,11,12)
(5)Std. InChIKey:ZCZLFOLDLIUNHA-UHFFFAOYSA-N