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[ CAS No. 1152782-19-8 ] {[proInfo.proName]}

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Chemical Structure| 1152782-19-8
Chemical Structure| 1152782-19-8
Structure of 1152782-19-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1152782-19-8 ]

CAS No. :1152782-19-8 MDL No. :MFCD12912393
Formula : C20H19F3N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 392.37 Pubchem ID :-
Synonyms :
Chemical Name :2-(4-(2-(Trifluoromethyl)phenyl)piperidine-1-carboxamido)benzoic acid

Calculated chemistry of [ 1152782-19-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.3
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 101.52
TPSA : 69.64 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.69
Log Po/w (XLOGP3) : 4.31
Log Po/w (WLOGP) : 5.4
Log Po/w (MLOGP) : 3.92
Log Po/w (SILICOS-IT) : 3.26
Consensus Log Po/w : 3.91

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -4.91
Solubility : 0.00484 mg/ml ; 0.0000123 mol/l
Class : Moderately soluble
Log S (Ali) : -5.49
Solubility : 0.00128 mg/ml ; 0.00000326 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.6
Solubility : 0.000992 mg/ml ; 0.00000253 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.62

Safety of [ 1152782-19-8 ]

Signal Word:Danger Class:9
Precautionary Statements:P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330 UN#:3077
Hazard Statements:H302-H319-H372-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1152782-19-8 ]

* 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 [ 1152782-19-8 ]

[ 1152782-19-8 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 1793-07-3 ]
  • [ 255051-14-0 ]
  • [ 1152782-19-8 ]
YieldReaction ConditionsOperation in experiment
66% Stage #1: methyl 2-isocyanatobenzoate; 4-(2-(trifluoromethyl)phenyl)piperidine hydrochloride With triethylamine In tetrahydrofuran at 0 - 20℃; Stage #2: With water; lithium hydroxide In tetrahydrofuran; ethanol at 20℃; for 6h; 1 Enan le 1. Synthesis of Compound 1 A solution of methyl 2-isocyanatobenzoate (10.00 g, 56.4 mmol) in tetrahydrofuran {30 ml) was slowly added to a solution of 4- (2- (trifluoromethyl) henyl) piperIdine hydrochloride (14.3 g, 53.8 mmol, Sigma) and triethylamine 99% (8.99 ml, 64.5 mmol) in tetrahydrofuran (120 ml) at 0 °C. The mixture was removed from the cooling bath and stirred at room temperature for 15 min, at which time LC/MS analysis indicated that the reaction was complete. EtOH (75 ml) and aqueous LiOH (2N, 95 ml) were then added, and the solution was stirred for 6 h at room temperature. Subsequently, aqueous HCl (2N, 150 ml) was added, and the resulting mixture was extracted with EtOAc (2 x 600 ml) . The EtOAc extract was dried over MgS04 and concentrated to an off- white solid. Recrystallization from EtOAc yielded 14.0 g (66%) of 2- (4- (2- (trifluoromethyl) henyl ) piperidine-1-carboxamido) benzoic acid as a white solid, which was homogeneous by analytical high- performance liquid chromatography (>99%) .
  • 2
  • [ 3612-20-2 ]
  • [ 1152782-19-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: n-butyllithium / tetrahydrofuran / 0.92 h / -78 - 0 °C / Inert atmosphere 1.2: 2.16 h / -78 °C / Inert atmosphere 2.1: thionyl chloride / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere 3.1: ammonium formate; palladium 10% on activated carbon / methanol / 2 h / Inert atmosphere; Reflux 4.1: dichloromethane / 2 h / Inert atmosphere 5.1: sodium hydroxide / tetrahydrofuran; methanol / 2 h / 25 °C / Inert atmosphere 5.2: pH 6 / Inert atmosphere
  • 3
  • [ 1482429-12-8 ]
  • [ 1152782-19-8 ]
YieldReaction ConditionsOperation in experiment
95% Stage #1: C21H21F3N2O3 With sodium hydroxide In tetrahydrofuran; methanol at 25℃; for 2h; Inert atmosphere; Stage #2: With hydrogenchloride In tetrahydrofuran; d(4)-methanol; water Inert atmosphere;
  • 4
  • [ 1152782-19-8 ]
  • [ 1628166-59-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 1.5 h / 25 °C / Inert atmosphere 2.1: sodium hydride / tetrahydrofuran; mineral oil / 0.33 h / 0 - 25 °C / Inert atmosphere 2.2: 72 h / 25 °C / Inert atmosphere 2.3: pH 4 / Inert atmosphere
  • 5
  • [ 1152782-19-8 ]
  • [ 1628166-61-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 1.5 h / 25 °C / Inert atmosphere 2.1: sodium hydride / tetrahydrofuran; mineral oil / 0.33 h / 0 - 25 °C / Inert atmosphere 2.2: 72 h / 25 °C / Inert atmosphere 2.3: pH 4 / Inert atmosphere
  • 6
  • [ 1152782-19-8 ]
  • [ 1628166-55-1 ]
YieldReaction ConditionsOperation in experiment
83% With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 25℃; for 1.5h; Inert atmosphere;
  • 7
  • [ 1152782-19-8 ]
  • [ 1628166-57-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 1.5 h / 25 °C / Inert atmosphere 2.1: sodium hydride / tetrahydrofuran; mineral oil / 0.33 h / 0 - 25 °C / Inert atmosphere 2.2: 72 h / 25 °C / Inert atmosphere 2.3: pH 4 / Inert atmosphere
  • 8
  • [ 392-83-6 ]
  • [ 1152782-19-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: n-butyllithium / tetrahydrofuran / 0.92 h / -78 - 0 °C / Inert atmosphere 1.2: 2.16 h / -78 °C / Inert atmosphere 2.1: thionyl chloride / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere 3.1: ammonium formate; palladium 10% on activated carbon / methanol / 2 h / Inert atmosphere; Reflux 4.1: dichloromethane / 2 h / Inert atmosphere 5.1: sodium hydroxide / tetrahydrofuran; methanol / 2 h / 25 °C / Inert atmosphere 5.2: pH 6 / Inert atmosphere
  • 9
  • [ 208989-32-6 ]
  • [ 1152782-19-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: thionyl chloride / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere 2.1: ammonium formate; palladium 10% on activated carbon / methanol / 2 h / Inert atmosphere; Reflux 3.1: dichloromethane / 2 h / Inert atmosphere 4.1: sodium hydroxide / tetrahydrofuran; methanol / 2 h / 25 °C / Inert atmosphere 4.2: pH 6 / Inert atmosphere
  • 10
  • [ 821768-10-9 ]
  • [ 1152782-19-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: ammonium formate; palladium 10% on activated carbon / methanol / 2 h / Inert atmosphere; Reflux 2.1: dichloromethane / 2 h / Inert atmosphere 3.1: sodium hydroxide / tetrahydrofuran; methanol / 2 h / 25 °C / Inert atmosphere 3.2: pH 6 / Inert atmosphere
  • 11
  • [ 308823-90-7 ]
  • [ 1152782-19-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: dichloromethane / 2 h / Inert atmosphere 2.1: sodium hydroxide / tetrahydrofuran; methanol / 2 h / 25 °C / Inert atmosphere 2.2: pH 6 / Inert atmosphere
  • 12
  • [ 1793-07-3 ]
  • [ 255051-14-0 ]
  • [ 1152782-19-8 ]
YieldReaction ConditionsOperation in experiment
66% Stage #1: methyl 2-isocyanatobenzoate; 4-[2-(trifluoromethyl)phenyl]piperidine hydrochloride With triethylamine In tetrahydrofuran at 0 - 20℃; for 0.25h; Stage #2: With ethanol; lithium hydroxide In tetrahydrofuran at 20℃; for 6h; A solution of methyl 2-isocyanatobenzoate (10.00 g, 56.4mmol) in tetrahydrofuran (30 ml) was slowly added to asolution of 4-(2-(trifluoromethyl)phenyl)piperidine hydrochloride(14.3 g, 53.8 mmol, Sigma) and triethylamine99% (8.99 ml, 64.5 mmol) in tetrahydrofuran (120 ml) at0 °C. The mixture was removed from the cooling bathand stirred at room temperature for 15 min, at which time LC/MS analysis indicated that the reaction was complete.EtOH (75 ml) and aqueous LiOH (2N, 95 ml) were thenadded, and the solution was stirred for 6 h at room temperature.Subsequently, aqueous HCl (2N, 150 ml) wasadded, and the resulting mixture was extracted withEtOAc (2 3 600 ml). The EtOAc extract was dried overMgSO4 and concentrated to an off-white solid. Recrystallizationfrom EtOAc yielded 14.0 g (66%) of 2-(4-(2-(trifluoromethyl)phenyl)piperidine-1-carboxamido) benzoicacid as a white solid, which was homogeneous by analyticalhigh-performance liquid chromatography (>99%).
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