9,10-Anthracenedione,1-amino-4-hydroxy-2-[2-(2-methoxyethoxy)ethoxy]- (59787-78-9)

The Disperse Red 53, with the CAS registry number 59787-78-9, has the systematic name and IUPAC name of 1-amino-4-hydroxy-2-[2-(2-methoxyethoxy)ethoxy]anthracene-9,10-dione. It is also called 9,10-Anthracenedione, 1-amino-4-hydroxy-2-(2-(2-methoxyethoxy)ethoxy)-. And the molecular formula of the chemical is C₁₉H₁₉NO₆.

The characteristics of Disperse Red 53 are as followings: (1)ACD/LogP: 3.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.16; (4)ACD/LogD (pH 7.4): 2.59; (5)ACD/BCF (pH 5.5): 146.98; (6)ACD/BCF (pH 7.4): 40.11; (7)ACD/KOC (pH 5.5): 1226.46; (8)ACD/KOC (pH 7.4): 334.66; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 74.3 Å²; (13)Index of Refraction: 1.63; (14)Molar Refractivity: 93.48 cm³; (15)Molar Volume: 262.5 cm³; (16)Polarizability: 37.06×10^-24cm³; (17)Surface Tension: 62.3 dyne/cm; (18)Density: 1.361 g/cm³; (19)Flash Point: 316.8 °C; (20)Enthalpy of Vaporization: 92.64 kJ/mol; (21)Boiling Point: 600.3 °C at 760 mmHg; (22)Vapour Pressure: 5.27E-15 mmHg at 25°C.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C2c1ccccc1C(=O)c3c2c(c(OCCOCCOC)cc3O)N
(2)InChI: InChI=1/C19H19NO6/c1-24-6-7-25-8-9-26-14-10-13(21)15-16(17(14)20)19(23)12-5-3-2-4-11(12)18(15)22/h2-5,10,21H,6-9,20H2,1H3
(3)InChIKey: CRMKCODPIHHCGA-UHFFFAOYAQ