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79944-58-4

Basic Information
CAS No.: 79944-58-4
Name: Idazoxan
Article Data: 8
Molecular Structure:
Molecular Structure of 79944-58-4 (Idazoxan)
Formula: C11H12N2O2
Molecular Weight: 204.228
Synonyms: 2-Imidazoline,2-(1,4-benzodioxan-2-yl)- (6CI);(?à)-Idazoxan;Idazoxan;Racemicidazoxan;dl-Idazoxan;? Idazoxan;
Density: 1.39 g/cm3
Boiling Point: 397 °C at 760 mmHg
Flash Point: 193.9 °C
PSA: 42.85000
LogP: 0.59250
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Specification

The Idazoxan, with CAS registry number of 79944-58-4, has the systematic name of 2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole. And its IUPAC name is the same one. Besides this, it is also named 1H-imidazole, 2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-.

Physical properties about this chemical are: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.19; (4)ACD/LogD (pH 7.4): 0.05; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.32; (8)ACD/KOC (pH 7.4): 4.04; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 34.06 Å2; (13)Index of Refraction: 1.665; (14)Molar Refractivity: 54.47 cm3; (15)Molar Volume: 146.5 cm3; (16)Polarizability: 21.59×10-24cm3; (17)Surface Tension: 51.4 dyne/cm; (18)Enthalpy of Vaporization: 62.21 kJ/mol; (19)Vapour Pressure: 3.76E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: O1c3c(OCC1C/2=N/CCN\2)cccc3
(2)InChI: InChI=1/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)
(3)InChIKey: HPMRFMKYPGXPEP-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)
(5)Std. InChIKey: HPMRFMKYPGXPEP-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 85mg/kg (85mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 25, Pg. 557, 1990.