4-Guanidinobenzoic acid hydrochloride supplier

Name
4-Guanidinobenzoic acid hydrochloride
EINECS 255-956-3
CAS No. 42823-46-1
Article Data7
CAS DataBase
Density
Solubility Soluble in water
Melting Point 285 °C (dec.)(lit.)
Formula C₈H₉N₃O₂^.HCl
Boiling Point 438.4 °C at 760 mmHg
Molecular Weight 215.639
Flash Point 218.9 °C
Transport Information
Appearance Off-white solid
Safety 24/25
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Benzoic acid,p-guanidino-, hydrochloride (6CI);4-Guanidinobenzoic acid monohydrochloride;4-[[Amino(imino)methyl]amino]benzoicacid hydrochloride;p-Guanidinobenzoic acid hydrochloride;Benzoicacid, 4-[(aminoiminomethyl)amino]-, monohydrochloride (9CI);
PSA 99.20000
LogP 2.36520

4-Guanidinobenzoic acid hydrochloride Specification

The N-(4-Carboxyphenyl) guanidine hydrochloride is an organic compound with the formula C₈H₉N₃O₂^.HCl. The systematic name of this chemical is 4-[(diaminomethylidene)amino]benzoic acid hydrochloride. With the CAS registry number 42823-46-1 and EINECS 255-956-3, it is also named as 4-Guanidinobenzoic acid hydrochloride. The product's categories are Amino Acids 13C, 2H, 15N; Amino Acids & Derivatives; Miscellaneous Reagents. It is off-white solid which is soluble in water. In additiopn, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.58; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.92; (4)ACD/LogD (pH 7.4): -1.92; (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: 5; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.14 Å²; (13)Flash Point: 218.9 °C; (14)Enthalpy of Vaporization: 73.27 kJ/mol; (15)Boiling Point: 438.4 °C at 760 mmHg; (16)Vapour Pressure: 1.85E-08 mmHg at 25°C.

Uses of N-(4-Carboxyphenyl) guanidine hydrochloride: It is used as aminobenzoic acid derivatives for treatment of chronic inflammatory diseases. And it can react with 4-isopropyl-phenol to get 4-guanidino-benzoic acid 4-isopropyl-phenyl ester. This reaction needs reagent 4-toluenesulfonic acid, pyridine, dicyclohexylcarbodiimide (DCC) and solvent dimethylformamide at ambient temperature. The yield is 40%.

N-(4-Carboxyphenyl) guanidine hydrochloride can react with 4-isopropyl-phenol to get 4-guanidino-benzoic acid 4-isopropyl-phenyl ester

People can use the following data to convert to the molecule structure.
1. SMILES:Cl.O=C(O)c1ccc(/N=C(/N)N)cc1
2. InChI:InChI=1/C8H9N3O2.ClH/c9-8(10)11-6-3-1-5(2-4-6)7(12)13;/h1-4H,(H,12,13)(H4,9,10,11);1H
3. InChIKey:YETFLAUJROGBMC-UHFFFAOYAX

Product Name

4-Guanidinobenzoic acid hydrochloride

4-Guanidinobenzoic acid hydrochloride Specification

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