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[ CAS No. 100442-33-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 100442-33-9
Chemical Structure| 100442-33-9
Structure of 100442-33-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 100442-33-9 ]

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Product Details of [ 100442-33-9 ]

CAS No. :100442-33-9 MDL No. :MFCD07782118
Formula : C20H27NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :MQWDISMNBYOLAB-UHFFFAOYSA-N
M.W : 297.43 Pubchem ID :10851563
Synonyms :
Chemical Name :1-(3,3-Diphenyl-N-methylpropylamino)-2-methyl-2-propanol

Calculated chemistry of [ 100442-33-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.4
Num. rotatable bonds : 7
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 93.64
TPSA : 23.47 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.66
Log Po/w (XLOGP3) : 3.96
Log Po/w (WLOGP) : 3.91
Log Po/w (MLOGP) : 3.86
Log Po/w (SILICOS-IT) : 4.16
Consensus Log Po/w : 3.91

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.12
Solubility : 0.0225 mg/ml ; 0.0000758 mol/l
Class : Moderately soluble
Log S (Ali) : -4.15
Solubility : 0.0209 mg/ml ; 0.0000702 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.14
Solubility : 0.000216 mg/ml ; 0.000000726 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.52

Safety of [ 100442-33-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 100442-33-9 ]

* 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 [ 100442-33-9 ]

[ 100442-33-9 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 674-82-8 ]
  • [ 100442-33-9 ]
  • [ 100427-51-8 ]
  • 2
  • [ 558-42-9 ]
  • [ 28075-29-8 ]
  • [ 100442-33-9 ]
  • 3
  • [ 88712-56-5 ]
  • [ 100442-33-9 ]
  • [ 100427-26-7 ]
  • 4
  • [ 100442-33-9 ]
  • 5-Chlorocarbonyl-2,6-dimethyl-4-(4-nitro-phenyl)-1,4-dihydro-pyridine-3-carboxylic acid methyl ester [ No CAS ]
  • 2,6-Dimethyl-4-(4-nitro-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid 3-{2-[(3,3-diphenyl-propyl)-methyl-amino]-1,1-dimethyl-ethyl} ester 5-methyl ester [ No CAS ]
  • 5
  • [ 100442-33-9 ]
  • [ 100427-26-7 ]
  • 6
  • [ 100442-33-9 ]
  • [ 210579-45-6 ]
  • 7
  • [ 100442-33-9 ]
  • 2-[1-(2,3-Dichloro-phenyl)-meth-(E)-ylidene]-3-oxo-butyric acid 2-[(3,3-diphenyl-propyl)-methyl-amino]-1,1-dimethyl-ethyl ester; hydrochloride [ No CAS ]
  • 8
  • [ 100442-33-9 ]
  • 2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid 3-(1,1-dimethyl-2-propoxy-ethyl) ester 5-{2-[(3,3-diphenyl-propyl)-methyl-amino]-1,1-dimethyl-ethyl} ester [ No CAS ]
  • 9
  • [ 100442-33-9 ]
  • 4-(2,3-Dichloro-phenyl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid 3-{2-[(3,3-diphenyl-propyl)-methyl-amino]-1,1-dimethyl-ethyl} ester 5-methyl ester [ No CAS ]
  • 10
  • [ 100442-33-9 ]
  • 2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid 3-{2-[(3,3-diphenyl-propyl)-methyl-amino]-1,1-dimethyl-ethyl} ester 5-ethyl ester [ No CAS ]
  • 11
  • [ 100442-33-9 ]
  • 2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid 3-{2-[(3,3-diphenyl-propyl)-methyl-amino]-1,1-dimethyl-ethyl} ester 5-isopropyl ester [ No CAS ]
  • 12
  • [ 100442-33-9 ]
  • 2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid 3-{2-[(3,3-diphenyl-propyl)-methyl-amino]-1,1-dimethyl-ethyl} ester 5-(2-propoxy-ethyl) ester [ No CAS ]
  • 13
  • [ 75-77-4 ]
  • [ 100442-33-9 ]
  • 2,N-dimethyl-2-(trimethylsilyloxy)-N-(3,3-diphenylpropyl)-1-propanamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; at 10 - 30℃;Inert atmosphere; 2,N-Dimethyl-N-(3,3-diphenylpropyl)-1-amino-2-propanol (5.0 gm) is dissolved in methylene chloride (25 ml) at 25-30 C., triethylamine (2.5 gm) is added and then the contents are cooled to 10-15 C. under N2 atmosphere. Trimethylsilyl chloride (2.5 gm) is slowly added to the reaction mass while maintaining the temperature in between 10-15 C., the mass temperature is raised to 25-30 C. and maintain for 2 hours at the same temperature to give the reaction mass having 2,N-dimethyl-2-(trimethylsilyloxy)-N-(3,3-diphenylpropyl)-1-propanamine.
With triethylamine; In dichloromethane; at 10 - 30℃; for 2.0h; Step-ll; 2,N-Dimethyl-N-(3,3-diphenylpropyI)-1-amino-2-propanol (5.0 gm) is dissolved in methylene chloride (25 ml) at 25 - 300C, triethylamine (2.5 gm) is added and then the contents are cooled to 10 - 150C under N2 atmosphere. Trimethylsilyl chloride (2.5 gm) is slowly added to the reaction mass while maintaining the temperature in between 10 - 150C, the mass temperature is raised to 25 - 300C and maintain for 2 hours at the same temperature to give the reaction mass having 2,N-dimethyl-2-(trimethylsilyIoxy)-N-(3,3-diphenylpropyl)- 1-propanamine.
  • 14
  • 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).
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