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[ CAS No. 132866-11-6 ] {[proInfo.proName]}

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Chemical Structure| 132866-11-6
Chemical Structure| 132866-11-6
Structure of 132866-11-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 132866-11-6 ]

CAS No. :132866-11-6 MDL No. :MFCD07773089
Formula : C36H42ClN3O6 Boiling Point : -
Linear Structure Formula :- InChI Key :WMFYOYKPJLRMJI-UHFFFAOYSA-N
M.W : 648.19 Pubchem ID :157917
Synonyms :
Lercanidipine (hydrochloride);Lercanidipine hydrochloride
Chemical Name :3-(1-((3,3-Diphenylpropyl)(methyl)amino)-2-methylpropan-2-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride

Calculated chemistry of [ 132866-11-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 46
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.33
Num. rotatable bonds : 14
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 187.05
TPSA : 113.69 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 7.74
Log Po/w (WLOGP) : 6.9
Log Po/w (MLOGP) : 3.67
Log Po/w (SILICOS-IT) : 4.67
Consensus Log Po/w : 4.6

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -8.1
Solubility : 0.00000514 mg/ml ; 0.0000000079 mol/l
Class : Poorly soluble
Log S (Ali) : -9.97
Solubility : 0.0000000694 mg/ml ; 0.0000000001 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.99
Solubility : 0.000000066 mg/ml ; 0.0000000001 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.86

Safety of [ 132866-11-6 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P301+P310+P330-P405-P501 UN#:2811
Hazard Statements:H301 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 132866-11-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 132866-11-6 ]

[ 132866-11-6 ] Synthesis Path-Downstream   1~3

  • 1
  • C20H25N2O8PS [ No CAS ]
  • [ 100442-33-9 ]
  • [ 132866-11-6 ]
YieldReaction ConditionsOperation in experiment
Example 2: Preparation of crude l,4-dihvdro-2,6-dimethyl-4-(3- nitrophenyl)-3 ,5 -pyridinedicarboxylic acid [2-|Y3,3- diphenylpropyl)methylamino]-l,l-dimethylethyl1 methyl ester hydrochloride (crude lercanidipine hydrochloride)2.31 mL of triethylamine and 3.1 g of diethylchlorothiophosphate were added to 5.0 g of 2,6-dimethyl-5-methoxycarbonyl-4-(3-nitrophenyl)-l,4- dihydropyridine-3-carboxylic acid (2) in 50 mL of toluene. The mixture was stirred at room temperature for one hour. After formation of a substituted phosphonoester derivative (5) as an intermediate was confirmed by thin layer chromatography (TLC), 4.49 g of 2, N-dimethyl-N-(3,3-diphenylpropyl)-l-amino- 2-propanol (3) was added thereto. The resulting mixture was refluxed for 4 hours. The reaction mixture was treated with activated carbon and was then concentrated under reduced pressure to remove toluene therefrom. The residue was dissolved in 30 mL of ethyl acetate. The organic phase was washed sequentially with 11 mL of a 10% NaOH aqueous solution, 11 mL of distilled water, 13.1 mL of 6N HCl and 11 mL of distilled water. An organic layer was separated, dried with activated carbon and anhydrous sodium sulfate for 30 min and concentrated under reduced pressure. The residue was dissolved in 15.7 mL of tetrahydrofuran and was then seeded with 50 mL of lercanidipine hydrochloride. The lercanidipine hydrochloride (dispersion) was stirred at 20 to 25 C for 24 hours, filtered and dried under vacuum to obtain 8.1 g of crude <n="10"/>lercanidipine hydrochloride (theoretical yield: 83.1%).IH NMR (DMSO-d6, 400MHz)(ppm): 10. 8 ~9.4 (bb, IH), 9.5 (bs, IH), 8.30- 8.05 (m, 2H), 7.85 ~ 7.60 (m, 2H), 7.55 ~ 7.20 (m, 10H), 5.05 (s, IH), 4.15 -3.35 (m, 6H), 3.20 -2.15 (m, 13H), 2.6 (s, 3H), 1.50 (s, 6H).
  • 2
  • C20H25N2O9P [ No CAS ]
  • [ 100442-33-9 ]
  • [ 132866-11-6 ]
YieldReaction ConditionsOperation in experiment
Example 1: Preparation of crude l,4-dihvdro-2,6-dimethyl-4-(3- nitrophenyl)-3 ,5 -pyridinedicarboxylic acid [2-|Y3,3- diphenylpropyl)methylamino~|- 1,1 -dimethyl ethyl] methyl ester hydrochloride (crude lercanidipine hydrochloride)2.31 mL of triethylamine and 2.4 mL of diethylchlorophosphate were added to 5.0 g of 2,6-dimethyl-5-methoxycarbonyl-4-(3-nitrophenyl)-l,4- dihydropyridine-3-carboxylic acid (2) in 50 mL of toluene. The mixture was stirred at room temperature for one hour. After formation of a substituted phosphonoester derivative (5) as an intermediate was confirmed by thin layer chromatography (TLC), 4.49 g of 2, N-dimethyl-N-(3,3-diphenylpropyl)-l-amino-2-propanol (3) was added thereto (5). The resulting mixture was refluxed for 4 hours. The reaction mixture was treated with activated carbon and was then <n="9"/>concentrated under reduced pressure to remove toluene therefrom. The residue was dissolved in 30 mL of ethyl acetate. The organic phase was washed sequentially with 11 mL of a 10% NaOH aqueous solution, 11 mL of distilled water, 13.1 mL of 6N HCl and 11 mL of distilled water. An organic layer was separated, dried with activated carbon and anhydrous sodium sulfate for 30 min and concentrated under reduced pressure. The residue was dissolved in 15.7 mL of tetrahydrofuran and was then seeded with 50 mL of lercanidipine hydrochloride. The lercanidipine hydrochloride (dispersion) was stirred at 20 to 25 C for 24 hours, filtered and dried under vacuum to obtain 8.3 g of crude lercanidipine hydrochloride (theoretical yield: 85.1%).IH NMR (DMSO-d, 400MHz) (ppm): 10. 8 -9.4 (bb, IH), 9.5 (bs, IH), 8.30 - 8.05 (m, 2H), 7.85 -7.60 (m, 2H), 7.55 -7.20 (m, 10H), 5.05 (s, IH), 4.15 - 3.35 (m, 6H), 3.20 -2.15 (m, 13H), 2.6 (s, 3H), 1.50 (s, 6H).
  • 3
  • [ 100442-33-9 ]
  • [ 132866-11-6 ]
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