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109509-25-3

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Basic Information
CAS No.: 109509-25-3
Name: N-(3-chloro-2-methylphenyl)-N~3~-(2-methylpropyl)-beta-alaninamide hydrochloride
Molecular Structure:
Molecular Structure of 109509-25-3 (N-(3-chloro-2-methylphenyl)-N~3~-(2-methylpropyl)-beta-alaninamide hydrochloride)
Formula: C14H22Cl2N2O
Molecular Weight: 305.28
Synonyms: o-Propionotoluidide,3'-chloro-3-isobutylamino-, hydrochloride (6CI);
Boiling Point: 410.1 °C at 760 mmHg
Flash Point: 201.8 °C
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Specification

The 3'-Chloro-3-isobutylamino-o-propiono toluidide hydrochloride, with CAS registry number 109509-25-3, has the systematic name of N-(3-chloro-2-methylphenyl)-N3-(2-methylpropyl)-β-alaninamide hydrochloride. And its classification codes are Drug / Therapeutic Agent and Skin / Eye Irritant.

Physical properties of 3'-Chloro-3-isobutylamino-o-propiono toluidide hydrochloride: (1)ACD/LogP: 3.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.29; (4)ACD/LogD (pH 7.4): 1.28; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.79; (7)ACD/KOC (pH 5.5): 1.4; (8)ACD/KOC (pH 7.4): 13.75; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 23.55 Å2; (13)Enthalpy of Vaporization: 66.24 kJ/mol; (14)Vapour Pressure: 6.16E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cccc(NC(=O)CCNCC(C)C)c1C.Cl
(2)InChI: InChI=1/C14H21ClN2O.ClH/c1-10(2)9-16-8-7-14(18)17-13-6-4-5-12(15)11(13)3;/h4-6,10,16H,7-9H2,1-3H3,(H,17,18);1H
(3)InChIKey: GDLOJDBQXZCOEZ-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C14H21ClN2O.ClH/c1-10(2)9-16-8-7-14(18)17-13-6-4-5-12(15)11(13)3;/h4-6,10,16H,7-9H2,1-3H3,(H,17,18);1H
(5)Std. InChIKey: GDLOJDBQXZCOEZ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 325mg/kg (325mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 49, Pg. 80, 1960.
mouse LD50 subcutaneous 1500mg/kg (1500mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 49, Pg. 80, 1960.