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9H-Fluoren-9-one,2,7-bis[2-(diethylamino)ethoxy]- (27591-97-5)

Identification
Name:9H-Fluoren-9-one,2,7-bis[2-(diethylamino)ethoxy]-
Synonyms:2,7-Bis(2-diethylaminoethoxy)fluoren-9-one;2,7-Bis-DEAE-fluorenone;Bis-DEAE-fluorenone;Tilorone;2,7-Bis[2-(diethylamino)ethoxy]-9H-fluoren-9-one;2,7-Bis[2-(diethylamino)ethoxy]-9H-fluoren-9-on;9H-Fluoren-9-one, 2,7-bis(2-(diethylamino)ethoxy)-;9H-fluoren-9-one, 2,7-bis[2-(diethylamino)ethoxy]-;2,7-Bis-(2-diethylamino-ethoxy)-fluoren-9-one;2,7-Bis(2-(diethylamino)ethoxy)-9H-fluoren-9-one;
CAS:27591-97-5
Molecular Formula: C25H34N2O3
Molecular Weight: 410.55
InChI: InChI=1/C25H34N2O3/c1-5-26(6-2)13-15-29-19-9-11-21-22-12-10-20(30-16-14-27(7-3)8-4)18-24(22)25(28)23(21)17-19/h9-12,17-18H,5-8,13-16H2,1-4H3
Molecular Structure: (C25H34N2O3) 2,7-Bis(2-diethylaminoethoxy)fluoren-9-one;2,7-Bis-DEAE-fluorenone;Bis-DEAE-fluorenone;Tilorone;2,7-...
Properties
Flash Point: 287.8°C
Boiling Point: 552.3°Cat760mmHg
Density:1.102g/cm3
Refractive index:1.563
Specification:

The Tilorone, with the CAS registry number 27591-97-5, has the systematic name of 2,7-bis[2-(diethylamino)ethoxy]-9H-fluoren-9-one. And the molecular formula of the chemical is C25H34N2O3.

The characteristics of this chemical are as followings: (1)ACD/LogP: 5.25; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.15; (4)ACD/LogD (pH 7.4): 1.58; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.24; (7)ACD/KOC (pH 5.5): 1.36; (8)ACD/KOC (pH 7.4): 3.67; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 42.01 Å2; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 121.05 cm3; (15)Molar Volume: 372.4 cm3; (16)Polarizability: 47.98×10-24cm3; (17)Surface Tension: 44.1 dyne/cm; (18)Density: 1.102 g/cm3; (19)Flash Point: 287.8 °C; (20)Enthalpy of Vaporization: 83.28 kJ/mol; (21)Boiling Point: 552.3 °C at 760 mmHg; (22)Vapour Pressure: 3.05E-12 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C3c1cc(OCCN(CC)CC)ccc1c2c3cc(OCCN(CC)CC)cc2
(2)InChI: InChI=1/C25H34N2O3/c1-5-26(6-2)13-15-29-19-9-11-21-22-12-10-20(30-16-14-27(7-3)8-4)18-24(22)25(28)23(21)17-19/h9-12,17-18H,5-8,13-16H2,1-4H3
(3)InChIKey: MPMFCABZENCRHV-UHFFFAOYAH

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 121mg/kg (121mg/kg)   Toxicology and Applied Pharmacology. Vol. 23, Pg. 102, 1972.
mouse LD50 oral 1780mg/kg (1780mg/kg)   Pharmaceutical Chemistry Journal Vol. 23, Pg. 497, 1989.
mouse LD50 unreported 200mg/kg (200mg/kg) IMMUNOLOGICAL INCLUDING ALLERGIC: INCREASED IMMUNE RESPONSE Pharmaceutical Chemistry Journal Vol. 12, Pg. 1460, 1978.

Flash Point: 287.8°C
Safety Data
 

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