The 3'-Chloro-2-(2-(diethylamino)ethyl) methylamino-o-acetotoluidide dihydro chloride, with CAS registry number 77984-94-2, has the systematic name of N-{2-[(3-chloro-2-methylphenyl)amino]-2-oxoethyl}-N',N'-diethyl-N-methylethane-1,2-diaminium dichloride. And its classification code is Drug / Therapeutic Agent.
Physical properties of 3'-Chloro-2-(2-(diethylamino)ethyl) methylamino-o-acetotoluidide dihydro chloride: (1)ACD/LogP: 3.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.38; (4)ACD/LogD (pH 7.4): 1.97; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 9.64; (7)ACD/KOC (pH 5.5): 2.06; (8)ACD/KOC (pH 7.4): 80.96; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 20.31 Å2; (13)Enthalpy of Vaporization: 67.84 kJ/mol; (14)Vapour Pressure: 2.13E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].[Cl-].Clc1cccc(NC(=O)C[NH+](CC[NH+](CC)CC)C)c1C
(2)InChI: InChI=1/C16H26ClN3O.2ClH/c1-5-20(6-2)11-10-19(4)12-16(21)18-15-9-7-8-14(17)13(15)3;;/h7-9H,5-6,10-12H2,1-4H3,(H,18,21);2*1H
(3)InChIKey: YHNWMYQYPWETMY-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C16H26ClN3O.2ClH/c1-5-20(6-2)11-10-19(4)12-16(21)18-15-9-7-8-14(17)13(15)3;;/h7-9H,5-6,10-12H2,1-4H3,(H,18,21);2*1H
(5)Std. InChIKey: YHNWMYQYPWETMY-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | subcutaneous | 500mg/kg (500mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 9, Pg. 262, 1959. | |
rat | LD50 | intraperitoneal | 72mg/kg (72mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 9, Pg. 262, 1959. |
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