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109651-74-3

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Basic Information
CAS No.: 109651-74-3
Name: N-{2-[(3-chloro-4-methylphenyl)amino]-2-oxoethyl}-2-methylpropan-1-aminium chloride
Molecular Structure:
Molecular Structure of 109651-74-3 (N-{2-[(3-chloro-4-methylphenyl)amino]-2-oxoethyl}-2-methylpropan-1-aminium chloride)
Formula: C13H20Cl2N2O
Molecular Weight: 291.221
Synonyms: p-Acetotoluidide,3'-chloro-2-isobutylamino-, hydrochloride (6CI);
Boiling Point: 396.2 °C at 760 mmHg
Flash Point: 193.4 °C
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Specification

The 3'-Chloro-2-isobutylamino-p-aceto toluidide hydrochloride, with CAS registry number 109651-74-3, has the systematic name of N-{2-[(3-chloro-4-methylphenyl)amino]-2-oxoethyl}-2-methylpropan-1-aminium chloride. And its classification codes are Drug / Therapeutic Agent and Skin / Eye Irritant.

Physical properties of 3'-Chloro-2-isobutylamino-p-aceto toluidide hydrochloride: (1)ACD/LogP: 2.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.54; (4)ACD/LogD (pH 7.4): 2.14; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 20.85; (7)ACD/KOC (pH 5.5): 6.3; (8)ACD/KOC (pH 7.4): 247.95; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 20.31 Å2; (13)Enthalpy of Vaporization: 64.65 kJ/mol; (14)Vapour Pressure: 1.74E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].Clc1cc(NC(=O)C[NH2+]CC(C)C)ccc1C
(2)InChI: InChI=1/C13H19ClN2O.ClH/c1-9(2)7-15-8-13(17)16-11-5-4-10(3)12(14)6-11;/h4-6,9,15H,7-8H2,1-3H3,(H,16,17);1H
(3)InChIKey: MXVVXINBWKVADE-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C13H19ClN2O.ClH/c1-9(2)7-15-8-13(17)16-11-5-4-10(3)12(14)6-11;/h4-6,9,15H,7-8H2,1-3H3,(H,16,17);1H
(5)Std. InChIKey: MXVVXINBWKVADE-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 75mg/kg (75mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 49, Pg. 80, 1960.
mouse LD50 subcutaneous 225mg/kg (225mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 49, Pg. 80, 1960.