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| Name |
3'-Chloro-3-isobutylamino-o-propiono toluidide hydrochloride |
EINECS | N/A |
| CAS No. | 109509-25-3 | Density | N/A |
| PSA | N/A | LogP | N/A |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C14H22Cl2N2O | Boiling Point | 410.1 °C at 760 mmHg |
| Molecular Weight | 305.28 | Flash Point | 201.8 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
o-Propionotoluidide,3'-chloro-3-isobutylamino-, hydrochloride (6CI); |
3'-Chloro-3-isobutylamino-o-propiono toluidide hydrochloride 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. |
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