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110335-28-9

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Basic Information
CAS No.: 110335-28-9
Name: 2-[(3-chloro-2-methylphenyl)amino]-N-ethyl-2-oxoethanaminium chloride
Molecular Structure:
Molecular Structure of 110335-28-9 (2-[(3-chloro-2-methylphenyl)amino]-N-ethyl-2-oxoethanaminium chloride)
Formula: C11H16Cl2N2O
Molecular Weight: 263.167
Synonyms: o-Acetotoluidide,3'-chloro-2-ethylamino-, hydrochloride (6CI);
Boiling Point: 364.7 °C at 760 mmHg
Flash Point: 174.3 °C
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Specification

The 3'-Chloro-2-ethylamino-o-aceto-oluidide hydrochloride, with CAS registry number 110335-28-9, has the systematic name of 2-[(3-chloro-2-methylphenyl)amino]-N-ethyl-2-oxoethanaminium chloride. And its classification codes are Drug / Therapeutic Agent and Skin / Eye Irritant.

Physical properties of 3'-Chloro-2-ethylamino-o-aceto-oluidide hydrochloride: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.19; (4)ACD/LogD (pH 7.4): 1.33; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 5.3; (7)ACD/KOC (pH 5.5): 2.9; (8)ACD/KOC (pH 7.4): 97.56; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 20.31 Å2; (13)Enthalpy of Vaporization: 61.09 kJ/mol; (14)Vapour Pressure: 1.66E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].Clc1cccc(NC(=O)C[NH2+]CC)c1C
(2)InChI: InChI=1/C11H15ClN2O.ClH/c1-3-13-7-11(15)14-10-6-4-5-9(12)8(10)2;/h4-6,13H,3,7H2,1-2H3,(H,14,15);1H
(3)InChIKey: ASVKBLYYAJMGCG-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C11H15ClN2O.ClH/c1-3-13-7-11(15)14-10-6-4-5-9(12)8(10)2;/h4-6,13H,3,7H2,1-2H3,(H,14,15);1H
(5)Std. InChIKey: ASVKBLYYAJMGCG-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 125mg/kg (125mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 49, Pg. 80, 1960.
mouse LD50 subcutaneous 300mg/kg (300mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 49, Pg. 80, 1960.