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1166-01-4

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Basic Information
CAS No.: 1166-01-4
Name: 3' 4'-DICHLOROBENZAMIL
Molecular Structure:
Molecular Structure of 1166-01-4 (3' 4'-DICHLOROBENZAMIL)
Formula: C13Cl3H12N7O
Molecular Weight: 388.644
Synonyms: Pyrazinecarboxamide,3,5-diamino-6-chloro-N-[(3,4-dichlorobenzyl)amidino]- (7CI,8CI);Pyrazinecarboxamide,3,5-diamino-6-chloro-N-[[[(3,4-dichlorophenyl)methyl]amino]iminomethyl]- (9CI);3',4'-Dichlorobenzamil;Dichlorobenzamil;L 594881;
Density: 1.77 g/cm3
Solubility: DMSO: 30 mg/mL, soluble
Appearance: Yellow solid
PSA: 142.80000
LogP: 4.09950
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Specification

The 2-Pyrazinecarboxamide,3,5-diamino-6-chloro-N-[[[(3,4-dichlorophenyl)methyl]amino]iminomethyl]-, with the CAS registry number 1166-01-4, is also known as 3',4'-Dichlorobenzamil. This chemical's molecular formula is C13Cl3H12N7O and molecular weight is 388.64. What's more, its systematic name is 3,5-diamino-6-chloro-N-[N'-(3,4-dichlorobenzyl)carbamimidoyl]pyrazine-2-carboxamide. Its storage temperature is 2-8°C.

Physical properties of 2-Pyrazinecarboxamide,3,5-diamino-6-chloro-N-[[[(3,4-dichlorophenyl)methyl]amino]iminomethyl]- are: (1)ACD/LogP: 5.24; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.24; (4)ACD/LogD (pH 7.4): 4.96; (5)ACD/BCF (pH 5.5): 5591.17; (6)ACD/BCF (pH 7.4): 2956.19; (7)ACD/KOC (pH 5.5): 16684.05; (8)ACD/KOC (pH 7.4): 8821.26; (9)#H bond acceptors: 8; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 68.17 Å2; (13)Index of Refraction: 1.757; (14)Molar Refractivity: 89.97 cm3; (15)Molar Volume: 219.2 cm3; (16)Polarizability: 35.66×10-24 cm3; (17)Surface Tension: 72.3 dyne/cm; (18)Density: 1.77 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc2nc(C(=O)NC(=N/Cc1ccc(Cl)c(Cl)c1)/N)c(nc2N)N
(2)InChI: InChI=1/C13H12Cl3N7O/c14-6-2-1-5(3-7(6)15)4-20-13(19)23-12(24)8-10(17)22-11(18)9(16)21-8/h1-3H,4H2,(H4,17,18,22)(H3,19,20,23,24)
(3)InChIKey: OSHKWEFWXCCNJR-UHFFFAOYAV