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CAS No.: | 42823-46-1 |
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Name: | 4-Guanidinobenzoic acid hydrochloride |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C8H9N3O2.HCl |
Molecular Weight: | 215.639 |
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); |
EINECS: | 255-956-3 |
Melting Point: | 285 °C (dec.)(lit.) |
Boiling Point: | 438.4 °C at 760 mmHg |
Flash Point: | 218.9 °C |
Solubility: | Soluble in water |
Appearance: | Off-white solid |
Safety: | 24/25 |
PSA: | 99.20000 |
LogP: | 2.36520 |
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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%.
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