3,5-Pyridinedicarboxylicacid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, 3-methyl 5-(2-oxopropyl)ester (86780-90-7)

The Aranidipine, with the cas registry number 86780-90-7, has the systematic name of methyl 2-oxopropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate. And the molecular formula of the chemical is C₁₉H₂₀N₂O₇.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.73; (4)ACD/LogD (pH 7.4): 2.73; (5)ACD/BCF (pH 5.5): 70.07; (6)ACD/BCF (pH 7.4): 70.15; (7)ACD/KOC (pH 5.5): 728.6; (8)ACD/KOC (pH 7.4): 729.42; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 118.73 Å²; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 97.2 cm³; (15)Molar Volume: 302.4 cm³; (16)Polarizability: 38.53×10^-24cm³; (17)Surface Tension: 47.7 dyne/cm; (18)Density: 1.284 g/cm³; (19)Flash Point: 274.3 °C; (20)Enthalpy of Vaporization: 80.52 kJ/mol; (21)Boiling Point: 530 °C at 760 mmHg; (22)Vapour Pressure: 2.56E-11 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC(=O)C)\C1=C(\N/C(=C(/C(=O)OC)C1c2ccccc2[N+]([O-])=O)C)C
(2)InChI: InChI=1/C19H20N2O7/c1-10(22)9-28-19(24)16-12(3)20-11(2)15(18(23)27-4)17(16)13-7-5-6-8-14(13)21(25)26/h5-8,17,20H,9H2,1-4H3
(3)InChIKey: NCUCGYYHUFIYNU-UHFFFAOYAZ

The toxicity data is as follows: