BENEXATE HYDROCHLORIDE

The Benzoic acid,2-[[[trans-4-[[(aminoiminomethyl)amino]methyl]cyclohexyl]carbonyl]oxy]-,phenylmethyl ester, monohydrochloride (9CI), with the CAS registry number 78718-25-9, is also known as Benzyl salicylate trans-4-(guanidinomethyl)cyclohexanecarboxylate hydrochloride. This chemical's molecular formula is C₂₃H₂₇N₃O₄·HCl and molecular weight is 445.944. What's more, its IUPAC name is called Benzyl 2-({[trans-4-(carbamimidamidomethyl)cyclohexyl]carbonyl}oxy)benzoate hydrochloride. It is used for treating gastric ulcer.

Physical properties about Benzoic acid,2-[[[trans-4-[[(aminoiminomethyl)amino]methyl]cyclohexyl]carbonyl]oxy]-,phenylmethyl ester, monohydrochloride (9CI) are: (1)ACD/LogP: 3.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.02; (4)ACD/LogD (pH 7.4): 1.02; (5)ACD/BCF (pH 5.5): 1.16; (6)ACD/BCF (pH 7.4): 1.16; (7)ACD/KOC (pH 5.5): 10.43; (8)ACD/KOC (pH 7.4): 10.45; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 114.5 Å²; (13)Flash Point: 300.6 °C; (14)Enthalpy of Vaporization: 87.52 kJ/mol; (15)Boiling Point: 573.4 °C at 760 mmHg; (16)Vapour Pressure: 1.89E-13 mmHg at 25 °C.

Preparation of Benzoic acid,2-[[[trans-4-[[(aminoiminomethyl)amino]methyl]cyclohexyl]carbonyl]oxy]-,phenylmethyl ester, monohydrochloride (9CI): this chemical can be prepared by Tran-4-guanidino methyl cyclohexanecarboxylic acid hydrochloride with Salicylic acid phenylmethyl ester. This reaction needs solvents Pyridine, DCC at temperature of 35-40 °C. The reaction time is 15 hours.

You can still convert the following datas into molecular structure:
(1) SMILES: Cl.O=C(OCc1ccccc1)c3ccccc3OC(=O)[C@@H]2CC[C@@H](CNC(N)=N)CC2
(2) InChI: InChI=1/C23H27N3O4.ClH/c24-23(25)26-14-16-10-12-18(13-11-16)21(27)30-20-9-5-4-8-19(20)22(28)29-15-17-6-2-1-3-7-17;/h1-9,16,18H,10-15H2,(H4,24,25,26);1H/t16-,18-;
(3) InChIKey: ZNYYFCHDQJQKOK-AELULUIVBN