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[ CAS No. 1364936-24-2 ] {[proInfo.proName]}

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Chemical Structure| 1364936-24-2
Chemical Structure| 1364936-24-2
Structure of 1364936-24-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1364936-24-2 ]

CAS No. :1364936-24-2 MDL No. :MFCD11505932
Formula : C11H20BF3KNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :ACRQMPLRTDEQAH-UHFFFAOYSA-N
M.W : 321.19 Pubchem ID :49761725
Synonyms :

Calculated chemistry of [ 1364936-24-2 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 70.51
TPSA : 38.77 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.07
Log Po/w (WLOGP) : 3.67
Log Po/w (MLOGP) : 1.57
Log Po/w (SILICOS-IT) : 0.5
Consensus Log Po/w : 1.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.37
Solubility : 0.137 mg/ml ; 0.000427 mol/l
Class : Soluble
Log S (Ali) : -3.55
Solubility : 0.0903 mg/ml ; 0.000281 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.3
Solubility : 1.62 mg/ml ; 0.00504 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.5

Safety of [ 1364936-24-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1364936-24-2 ]

* 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 [ 1364936-24-2 ]

[ 1364936-24-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1364936-24-2 ]
  • [ 100-44-7 ]
  • [ 1364936-52-6 ]
YieldReaction ConditionsOperation in experiment
42% With [1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](3-chloropyridyl) palladium(II) dichloride; potassium carbonate In water; toluene at 120℃; for 24h; Inert atmosphere;
  • 2
  • [ 1364936-24-2 ]
  • [ 456-42-8 ]
  • tert-butyl 4-(3-fluorophenylethoxy)piperidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With [1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](3-chloropyridyl)palladium(ll) dichloride; potassium carbonate In water; toluene at 120℃; for 23h; 77 tert-butyl 4-(3-fluorophenethoxy)piperidine-1 -carboxylate (77A) Potassium (1 -Boc-4-piperidinyloxy)methyl trifluoroborate (656 mg, 2.041 mmol), potassium carbonate (434 mg, 3.14 mmol), PEPPSI - iPr catalyst (53.4 mg, 0.079 mmol), toluene (8 mL), Water (0.421 mL) and 1 -(chloromethyl)-3-fluorobenzene (0.190 mL, 1 .570 mmol) were combined to give a suspension. Nitrogen was bubbled through the reaction mixture for 2 min. The reaction vial was sealed and heated to 120 for 23 hrs. The reaction was filtered through CELITE and the filtrate was adsorbed onto CELITE and purified by silica gel (0481) chromatography eluting with 0-40% EtOAc in hexanes to give a clear oil. 1H NMR (400 MHz, DMSO-d6) δ 7.32 (td, J = 8.0, 6.4 Hz, 1 H), 7.13 - 7.07 (m, 2H), 7.06 - 6.98 (m, 1 H), 3.63 (t, J = 6.8 Hz, 2H), 3.59 - 3.50 (m, 2H), 3.50 - 3.41 (m, 1 H), 3.08 - 2.95 (m, 2H), 2.82 (t, J = 6.8 Hz, 2H), 1 .80 - 1 .67 (m, 2H), 1 .38 (s, 9H), 1 .35 - 1 .23 (m, 2H).
  • 3
  • [ 1364936-24-2 ]
  • [ 456-42-8 ]
  • 4-(3-fluorophenylethoxy)piperidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: [1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](3-chloropyridyl)palladium(ll) dichloride; potassium carbonate / toluene; water / 23 h / 120 °C 2: trifluoroacetic acid / dichloromethane / 2 h
  • 4
  • [ 1364936-24-2 ]
  • [ 62-53-3 ]
  • [ 1571-08-0 ]
  • tert-butyl 4-(2-(4-(methoxycarbonyl)phenyl)-2-(phenylamino)ethoxy)piperidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
73% With sodium hydrogen sulfate; Ir(dF(CF3)ppy)2(bpy)PF6 In 1,4-dioxane at 24℃; for 24h; Inert atmosphere; Schlenk technique; Sealed tube; Irradiation;
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