CAS No.78718-52-2,BENEXATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	78718-52-2
Name:	BENEXATE

Formula:	C₂₃H₂₇N₃O₄
Molecular Weight:	409.48
Synonyms:	Benzoicacid, 2-[[[4-[[(aminoiminomethyl)amino]methyl]cyclohexyl]carbonyl]oxy]-,phenylmethyl ester, trans-;Benexate;Benzyl salicylate, trans-4-(guanidinomethyl)cyclohexanecarboxylate;
Density:	1.268 g/cm³
Boiling Point:	550.721 °C at 760 mmHg
Flash Point:	286.866 °C
PSA:	114.50000
LogP:	4.42940

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Specification

The Benexate, with the CAS registry number 78718-52-2, is also known as Benzyl salicylate, trans-4-(guanidinomethyl)cyclohexanecarboxylate. This chemical's molecular formula is C₂₃H₂₇N₃O₄ and molecular weight is 409.48. What's more, its systematic name is Benzyl 2-[4-(guanidinomethyl)cyclohexanecarbonyl]oxybenzoate. Its classification code is Drug / Therapeutic Agent.

Physical properties of Benexate are: (1)ACD/LogP: 3.017; (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)Index of Refraction: 1.612; (14)Molar Refractivity: 112.266 cm³; (15)Molar Volume: 322.885 cm³; (16)Polarizability: 44.506×10^-24cm³; (17)Surface Tension: 50.7 dyne/cm; (18)Density: 1.268 g/cm³; (19)Flash Point: 286.866 °C; (20)Enthalpy of Vaporization: 83.087 kJ/mol; (21)Boiling Point: 550.721 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCc1ccccc1)c3ccccc3OC(=O)[C@@H]2CC[C@@H](CNC(N)=N)CC2
(2)Std. InChI: InChI=1S/C23H27N3O4/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)/t16-,18-
(3)Std. InChIKey: IAXUQWSLRKIRFR-SAABIXHNSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	7600mg/kg (7600mg/kg)		Japanese Kokai Tokyo Koho Patents. Vol. #91-90017.
rat	LD50	oral	8010mg/kg (8010mg/kg)		Japanese Kokai Tokyo Koho Patents. Vol. #91-90017.