Benzenepropanoic acid,4-[(2S)-2-hydroxy-3-[[2-[(4-morpholinylcarbonyl)amino]ethyl]amino]propoxy]-,[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl ester, hydrochloride (1:1)

The IUPAC name of Landiolol hydrochloride is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-[4-[(2S)-2-hydroxy-3-[2-(morpholine-4-carbonylamino)ethylamino]propoxy]phenyl]propanoate hydrochloride. With the CAS registry number 144481-98-1, it is also named as Benzenepropanoic acid, 4-(2-hydroxy-3-((2-((4-morpholinylcarbonyl)amino)ethyl)amino)propoxy)-, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester, (S-(R*,R*))-, hydrochloride. The product's categorie is APIs. In addition, it is white crystalline powder which can be used as β-acceptor blockage drugs. It must be sealed in the container.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.80; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -1.89; (4)ACD/LogD (pH 7.4): -0.24; (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): 5.91; (9)#H bond acceptors: 11; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 15; (12)Enthalpy of Vaporization: 111.5 kJ/mol; (13)Boiling Point: 727.5 °C at 760 mmHg; (14)Vapour Pressure: 3.24E-22 mmHg at 25°C; (15)Rotatable Bond Count: 14; (16)Tautomer Count: 2; (17)Exact Mass: 545.250393; (18)MonoIsotopic Mass: 545.250393; (19)Topological Polar Surface Area: 128; (20)Heavy Atom Count: 37; (21)Complexity: 666; (22)Defined Atom StereoCenter Count: 2.

People can use the following data to convert to the molecule structure.
1. SMILES: O=C(OC[C@H]1OC(OC1)(C)C)CCc3ccc(OC[C@@H](O)CNCCNC(=O)N2CCOCC2)cc3.Cl;
2. InChI: InChI=1/C25H39N3O8.ClH/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28;/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31);1H/t20-,22+;/m0./s1.

The following are the toxicity data which has been tested.