Specification: |
The 4-Aminobenzamidine hydrochloride with cas registry number of 7761-72-0, has the systematic name of 4-aminobenzenecarboximidamide hydrochloride (1:1). And its IUPAC name is the same one. And it is also called Benzenecarboximidamide, 4-amino-, hydrochloride (1:1). This chemical should store at the temperature of 2-8°C.
Physical properties about this chemical are: (1)ACD/LogP: -0.49; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.49; (4)ACD/LogD (pH 7.4): -2.49; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 18.84 Å2; (13)Enthalpy of Vaporization: 52.91 kJ/mol; (14)Vapour Pressure: 0.00216 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.[N@H]=C(c1ccc(N)cc1)N
(2)InChI: InChI=1/C7H9N3.ClH/c8-6-3-1-5(2-4-6)7(9)10;/h1-4H,8H2,(H3,9,10);1H
(3)InChIKey: YAVZGKYMGKLGFB-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C7H9N3.ClH/c8-6-3-1-5(2-4-6)7(9)10;/h1-4H,8H2,(H3,9,10);1H
(5)Std. InChIKey: YAVZGKYMGKLGFB-UHFFFAOYSA-N
The toxicity data is as follows:
Organism |
Test Type |
Route |
Reported Dose (Normalized Dose) |
Effect |
Source |
mouse |
LD50 |
intravenous |
225mg/kg (225mg/kg) |
|
Journal of Pharmacology and Experimental Therapeutics. Vol. 84, Pg. 16, 1945. |
mouse |
LD50 |
subcutaneous |
102mg/kg (102mg/kg) |
|
Journal of Pharmacology and Experimental Therapeutics. Vol. 57, Pg. 81, 1936. |
rabbit |
LDLo |
subcutaneous |
49mg/kg (49mg/kg) |
|
Journal of Pharmacology and Experimental Therapeutics. Vol. 57, Pg. 81, 1936. |
|