Lacidipine

The Lacidipine with CAS registry number of 103890-78-4 is also known as 3,5-Pyridinedicarboxylicacid,4-[2-[(1E)-3-(1,1-dimethylethoxy)-3-oxo-1-propen-1-yl]phenyl]-1,4-dihydro-2,6-dimethyl-,3,5-diethyl ester. The IUPAC name is Diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate. It belongs to product categories of Active Pharmaceutical Ingredients; Dihydropyridine Class Chemicals; Intermediates & Fine Chemicals; Pharmaceuticals; Calcium channel. In addition, the formula is C₂₆H₃₃NO₆ and the molecular weight is 455.55. This chemical is a white-to-off-white crystalline solid that can be used as a dihydropyridine calcium channel blocker and antihypertensive.

Physical properties about Lacidipine are: (1)ACD/LogP: 5.49; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.48; (4)ACD/LogD (pH 7.4): 5.48; (5)ACD/BCF (pH 5.5): 8653.93; (6)ACD/BCF (pH 7.4): 8680.73; (7)ACD/KOC (pH 5.5): 22880.25; (8)ACD/KOC (pH 7.4): 22951.11; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 11; (12)Index of Refraction: 1.54; (13)Molar Refractivity: 126.78 cm³; (14)Molar Volume: 403.9 cm³; (15)Surface Tension: 40.7 dyne/cm; (16)Density: 1.127 g/cm³; (17)Flash Point: 291.5 °C; (18)Enthalpy of Vaporization: 84.05 kJ/mol; (19)Boiling Point: 558.4 °C at 760 mmHg; (20)Vapour Pressure: 1.67E-12 mmHg at 25 °C.

Preparation of Lacidipine. Firstly, o-benzenedimethanal is mixed with triphenyl phosphine acetic acid tert-butyl to generate 3-(2-formyl-phenyl) acrylic acid tert-butyl. The reaction needs solvent dichloromethane at 0 °C for 15 minutes. Then 3-(2-formyl-phenyl) acrylic acid tert-butyl reacts with 2-amino-2-butene ethyl and solvent acetic acid for 5 hours at room temperature to obtain product.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C=CC(=O)OC(C)(C)C)C(=O)OCC)C)C
2. Isomeric SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2/C=C/C(=O)OC(C)(C)C)C(=O)OCC)C)C
3. InChI: InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+
4. InChIKey: GKQPCPXONLDCMU-CCEZHUSRSA-N

The toxicity data is as follows: