Clevidipine (167221-71-8)

The 3,5-Pyridinedicarboxylicacid, 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-, 3-methyl5-[(1-oxobutoxy)methyl] ester, with its CAS registry number 167221-71-8, has the IUPAC name of 5-O-(butanoyloxymethyl) 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate. As to its usage, it is usually applied as the calcium channel blocker and antihypertensive agent.

The physical properties of this chemical are as below: (1)ACD/LogP: 5.46; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.46; (4)ACD/LogD (pH 7.4): 5.46; (5)ACD/BCF (pH 5.5): 8354.18; (6)ACD/BCF (pH 7.4): 8361.5; (7)ACD/KOC (pH 5.5): 22324.42; (8)ACD/KOC (pH 7.4): 22343.96; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 82.14; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 111.45 cm³; (15)Molar Volume: 353.8 cm³; (16)Polarizability: 44.18×10^-24 cm³; (17)Surface Tension: 44.2 dyne/cm; (18)Density: 1.289 g/cm³; (19)Flash Point: 280.2 °C; (20)Enthalpy of Vaporization: 81.72 kJ/mol; (21)Boiling Point: 539.7 °C at 760 mmHg; (22)Vapour Pressure: 1.03E-11 mmHg at 25°C; (23)Exact Mass: 455.090243; (24)MonoIsotopic Mass: 455.090243; (25)Topological Polar Surface Area: 90.9; (26)Heavy Atom Count: 30; (27)Complexity: 748.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CCCC(=O)OCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C
(2)InChI: InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,18,24H,5,7,10H2,1-4H3
(3)InChIKey: KPBZROQVTHLCDU-UHFFFAOYSA-N