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77-30-5

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Basic Information
CAS No.: 77-30-5
Name: Hexethal
Molecular Structure:
Molecular Structure of 77-30-5 (Hexethal)
Formula: C12H20N2O3
Molecular Weight: 240.302
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;
Density: 1.055 g/cm3
Boiling Point: 383.02°C (rough estimate)
Solubility: 214.6mg/L(25 oC)
PSA: 75.27000
LogP: 2.37680
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Specification

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.