Benzoic acid,4-(D-xylopyranosylamino)- (27661-27-4)

The Benaxibine, with the CAS registry number 27661-27-4, has the systematic name of N-(4-carboxyphenyl)-D-xylopyranosylamine. And it is also called p-Aminobenzoicacid-N-D-xyloside or NSC 20720. The molecular formula of the chemical is C₁₂H₁₅NO₆.

The characteristics of this chemical are as followings: (1)ACD/LogP: 0.35; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.51; (4)ACD/LogD (pH 7.4): -2.22; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.08; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 66.46Ų; (13)Index of Refraction: 1.72; (14)Molar Refractivity: 65.59 cm³; (15)Molar Volume: 165.9 cm³; (16)Polarizability: 26×10^-24cm³; (17)Surface Tension: 82.7 dyne/cm; (18)Density: 1.622 g/cm³; (19)Flash Point: 298 °C; (20)Enthalpy of Vaporization: 89.85 kJ/mol; (21)Boiling Point: 569.2 °C at 760 mmHg; (22)Vapour Pressure: 8.55E-14 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1ccc(cc1)NC2OC[C@@H](O)[C@H](O)[C@H]2O
(2)InChI: InChI=1/C12H15NO6/c14-8-5-19-11(10(16)9(8)15)13-7-3-1-6(2-4-7)12(17)18/h1-4,8-11,13-16H,5H2,(H,17,18)/t8-,9+,10-,11?/m1/s1
(3)InChIKey: HLDUHCYBUVVDOT-GZBOUJLJBI