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1953-33-9

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Basic Information
CAS No.: 1953-33-9
Name: 5-butyl-1H,3H,5H-pyrimidine-2,4,6-trione
Article Data: 13
Molecular Structure:
Molecular Structure of 1953-33-9 (5-butyl-1H,3H,5H-pyrimidine-2,4,6-trione)
Formula: C8H12N2O3
Molecular Weight: 184.195
Synonyms: Barbituricacid, 5-butyl- (6CI,7CI,8CI);5-Butylbarbituric acid;NSC 120724;NSC 32314;
EINECS: 217-781-0
Density: 1.161 g/cm3
Hazard Symbols: Xi
PSA: 75.27000
LogP: 0.81640
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Specification

The 2,4,6(1H,3H,5H)-Pyrimidinetrione,5-butyl-, with the CAS registry number 1953-33-9, is also known as Barbituric acid, 5-butyl-. Its EINECS registry number is 217-781-0. This chemical's molecular formula is C8H12N2O3 and molecular weight is 184.1925. Its IUPAC name is called 5-butyl-1,3-diazinane-2,4,6-trione.

Physical properties of 2,4,6(1H,3H,5H)-Pyrimidinetrione,5-butyl-: (1)ACD/LogP: 0.63; (2)ACD/LogD (pH 5.5): 0.57; (3)ACD/LogD (pH 7.4): -0.49; (4)ACD/BCF (pH 5.5): 1.53; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 45.31; (7)ACD/KOC (pH 7.4): 3.98; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.468; (12)Molar Refractivity: 44.12 cm3; (13)Molar Volume: 158.5 cm3; (14)Surface Tension: 36.8 dyne/cm; (15)Density: 1.161 g/cm3.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCC1C(=O)NC(=O)NC1=O
(2)InChI: InChI=1S/C8H12N2O3/c1-2-3-4-5-6(11)9-8(13)10-7(5)12/h5H,2-4H2,1H3,(H2,9,10,11,12,13)
(3)InChIKey: HTKIZIQFMHVTRJ-UHFFFAOYSA-N