1-(4-Bromophenyl)biguanide hydrochloride supplier

Name
2-(4-bromophenyl)-1-(diaminomethylidene)guanidine hydrochloride
EINECS
CAS No. 19579-40-9
Article Data3
CAS DataBase
Density
Solubility
Melting Point
Formula C₈H₁₁BrClN₅
Boiling Point 442.6 °C at 760 mmHg
Molecular Weight 292.566
Flash Point 221.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Imidodicarbonimidic diamide, N- (4-bromophenyl)-, monohydrochloride;Biguanide, 1-(p-bromophenyl)-, monohydrochloride;Imidodicarbonimidic diamide, N-(4-bromophenyl)-, monohydrochloride (9CI);[N-[N-(4-bromophenyl)carbamimidoyl]carbamimidoyl]azanium chloride;1-(p-Bromophenyl)biguanide hydrochloride;N-(4-Bromophenyl)-imidodicarbonimidic diamide monohydrochloride;
PSA
LogP

1-(4-Bromophenyl)biguanide hydrochloride Specification

The 1-(4-Bromophenyl)biguanide hydrochloride, with the CAS registry number 19579-40-9, is also known as N-(4-Bromophenyl)imidodicarbonimidic diamide hydrochloride (1:1). It belongs to the classification code of Drug / Therapeutic Agent. This chemical's molecular formula is C₈H₁₁BrClN₅ and molecular weight is 292.56. What's more, its IUPAC name is called 2-(4-Bromophenyl)-1-(diaminomethylidene)guanidine hydrochloride.

Physical properties about 1-(4-Bromophenyl)biguanide hydrochloride are: (1)ACD/LogP: 1.471; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.53; (4)ACD/LogD (pH 7.4): -0.39; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.51; (8)ACD/KOC (pH 7.4): 2.06; (9)#H bond acceptors: 5; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 34.44 Å²; (13)Flash Point: 221.5 °C; (14)Enthalpy of Vaporization: 70.02 kJ/mol; (15)Boiling Point: 442.6 °C at 760 mmHg; (16)Vapour Pressure: 4.94E-08 mmHg at 25 °C.

Uses of 1-(4-Bromophenyl)biguanide hydrochloride: it is used to produce other chemicals. For example, it can react with 4-benzyloxy-benzaldehyde to get 6-(4-benzyloxy-phenyl)-1-(4-bromo-phenyl)-1,6-dihydro-[1,3,5]triazine-2,4-diamine; hydrochloride. This reaction needs reagents triethyl orthoacetate, HCl and solvent methanol at temperature of 20 °C. The yield is 75 %.

1-(4-Bromophenyl)biguanide hydrochloride can react with 4-benzyloxy-benzaldehyde to get 6-(4-benzyloxy-phenyl)-1-(4-bromo-phenyl)-1,6-dihydro-[1,3,5]triazine-2,4-diamine; hydrochloride.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1ccc(/N=C(/N=C(\N)N)N)cc1.Cl
(2) InChI: InChI=1S/C8H10BrN5.ClH/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11;/h1-4H,(H6,10,11,12,13,14);1H
(3) InChIKey: ZJYQMWQDOBAABA-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	265mg/kg (265mg/kg)		Journal of Medicinal Chemistry. Vol. 10, Pg. 521, 1967.

Product Name

2-(4-bromophenyl)-1-(diaminomethylidene)guanidine hydrochloride

1-(4-Bromophenyl)biguanide hydrochloride Specification

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