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| CAS No.: | 105979-17-7 |
|---|---|
| Name: | Benidipine |
| Molecular Structure: | |
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| Formula: | C28H31N3O6 |
| Molecular Weight: | 505.571 |
| Synonyms: | 3,5-Pyridinedicarboxylicacid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl(3R)-1-(phenylmethyl)-3-piperidinyl ester, (4R)-rel- (9CI);Benidipinum;3,5-Pyridinedicarboxylic acid,1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl1-(phenylmethyl)-3-piperidinyl ester, (R*,R*)-;Benidipino; |
| Density: | 1.29 g/cm3 |
| Boiling Point: | 625.2 °C at 760 mmHg |
| Flash Point: | 331.9 °C |
| Solubility: | 316μg/L at 25℃ |
| PSA: | 113.69000 |
| LogP: | 5.00030 |
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Specification
The CAS registry number of Benidipine is 105979-17-7. The IUPAC name is 5-O-[(3R)-1-benzylpiperidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate. In addition, the molecular formula is C28H31N3O6. What's more, it is also known as benidipinum or benidipine hydrochloride. And it can be used for the treatment of high blood pressure.
Physical properties about this chemical are: (1)ACD/LogP: 4.92; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.29; (4)ACD/LogD (pH 7.4): 4.73; (5)ACD/BCF (pH 5.5): 75.8; (6)ACD/BCF (pH 7.4): 2102.53; (7)ACD/KOC (pH 5.5): 265.08; (8)ACD/KOC (pH 7.4): 7352.53; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 104.9 Å2; (13)Index of Refraction: 1.621; (14)Molar Refractivity: 137.61 cm3; (15)Molar Volume: 390.7 cm3; (16)Polarizability: 54.55 ×10-24cm3; (17)Surface Tension: 58 dyne/cm; (18)Density: 1.29 g/cm3; (19)Flash Point: 331.9 °C; (20)Enthalpy of Vaporization: 92.57 kJ/mol; (21)Boiling Point: 625.2 °C at 760 mmHg; (22)Vapour Pressure: 1.5E-15 mmHg at 25°C.
Preparation of Benidipine: At first, methyl (-)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate(Ⅰ) can react with sulfoxide chloride in the presence of dichloromethane and dimethylformamide to give a reaction product(Ⅱ). Benidipine can be prepared by reacting (+)-1-benzyl-3-hydroxypiperidine with the reaction product(Ⅱ). The equation is as follows:
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cccc(c1)[C@@H]4C(/C(=O)OC)=C(\N\C(=C4\C(=O)O[C@@H]3CCCN(Cc2ccccc2)C3)C)C
(2)InChI: InChI=1/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3/t23-,26-/m1/s1
(3)InChIKey: QZVNQOLPLYWLHQ-ZEQKJWHPBC