Basic Information | Post buying leads | Suppliers |
Name |
2,4,6(1H,3H,5H)-Pyrimidinetrione,5-ethyl-5-hexyl- |
EINECS | N/A |
CAS No. | 77-30-5 | Density | 1.055 g/cm3 |
PSA | 75.27000 | LogP | 2.37680 |
Solubility | 214.6mg/L(25 oC) | Melting Point |
N/A |
Formula | C12H20N2O3 | Boiling Point | 383.02°C (rough estimate) |
Molecular Weight | 240.302 | Flash Point | N/A |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Barbituricacid, 5-ethyl-5-hexyl- (8CI);5-Ethyl-5-hexylbarbituric acid;5-Hexyl-5-ethylbarbituric acid;NSC 32303;Ortal;Ortol;5-ethyl-5-hexylpyrimidine-2,4,6(1H,3H,5H)-trione;2,4,6(1H,3H,5H)-pyrimidinetrione, 5-ethyl-5-hexyl-;5-Ethyl-5-hexyl-2,4,6(1H,3H,5H)-pyrimidinetrione;Acide hexylethylbarbiturique;Barbituric acid, 5-ethyl-5-hexyl-;Hexethal;5-Ethyl-5-hexylbarbituric acid; |
The 2,4,6(1H,3H,5H)-Pyrimidinetrione,5-ethyl-5-hexyl-, with the CAS registry number 77-30-5, has the systematic name of 5-ethyl-5-hexylpyrimidine-2,4,6(1H,3H,5H)-trione. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C12H20N2O3.
The characteristics of 2,4,6(1H,3H,5H)-Pyrimidinetrione,5-ethyl-5-hexyl- are as followings: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.77; (4)ACD/LogD (pH 7.4): 2.67; (5)ACD/BCF (pH 5.5): 74.57; (6)ACD/BCF (pH 7.4): 59.82; (7)ACD/KOC (pH 5.5): 761.4; (8)ACD/KOC (pH 7.4): 610.73; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 57.69 Å2; (13)Index of Refraction: 1.462; (14)Molar Refractivity: 62.62 cm3; (15)Molar Volume: 227.6 cm3; (16)Polarizability: 24.82×10-24cm3; (17)Surface Tension: 33.9 dyne/cm; (18)Density: 1.055 g/cm3.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1NC(=O)NC(=O)C1(CCCCCC)CC
(2)InChI: InChI=1/C12H20N2O3/c1-3-5-6-7-8-12(4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17)
(3)InChIKey: PSTVHRSUNBSVIJ-UHFFFAOYAK
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LDLo | intraperitoneal | 270mg/kg (270mg/kg) | BEHAVIORAL: SLEEP BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Journal of Pharmacology and Experimental Therapeutics. Vol. 55, Pg. 152, 1935. |
mouse | LDLo | subcutaneous | 600mg/kg (600mg/kg) | BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. Vol. 99, Pg. 1852, 1928. |