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[ CAS No. 912768-78-6 ] {[proInfo.proName]}

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Chemical Structure| 912768-78-6
Chemical Structure| 912768-78-6
Structure of 912768-78-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 912768-78-6 ]

CAS No. :912768-78-6 MDL No. :MFCD08689345
Formula : C18H25NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :MNYKXVMLBQMOEE-UHFFFAOYSA-N
M.W : 303.40 Pubchem ID :20622729
Synonyms :

Calculated chemistry of [ 912768-78-6 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 91.27
TPSA : 46.61 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.52
Log Po/w (XLOGP3) : 3.31
Log Po/w (WLOGP) : 3.44
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 3.23
Consensus Log Po/w : 3.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.68
Solubility : 0.0637 mg/ml ; 0.00021 mol/l
Class : Soluble
Log S (Ali) : -3.96
Solubility : 0.0329 mg/ml ; 0.000108 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.11
Solubility : 0.0233 mg/ml ; 0.0000769 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.32

Safety of [ 912768-78-6 ]

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-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 912768-78-6 ]

* 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 [ 912768-78-6 ]

[ 912768-78-6 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 106-38-7 ]
  • [ 91419-52-2 ]
  • [ 912768-78-6 ]
YieldReaction ConditionsOperation in experiment
Stage #1: para-bromotoluene With iodine; magnesium In diethyl ether Heating; Stage #2: 1-tert-butoxycarbonyl-4-cyanopiperidine In diethyl ether Heating;
  • 3
  • [ 4395-98-6 ]
  • [ 912768-78-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 79 percent / NaHCO3 / 20 h / 20 °C 2.1: Mg; I2 / diethyl ether / Heating 2.2: diethyl ether / Heating
  • 4
  • [ 39546-32-2 ]
  • [ 912768-78-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: 86 percent / SOCl2 / 3 h / Heating 2.1: 79 percent / NaHCO3 / 20 h / 20 °C 3.1: Mg; I2 / diethyl ether / Heating 3.2: diethyl ether / Heating
  • 5
  • [ 912768-78-6 ]
  • [ 38081-61-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: aq.HCl / methanol / Heating 2: 95 percent / NaBH4 / methanol; H2O / 2 h / Heating
  • 6
  • [ 912768-78-6 ]
  • 4-[(3-fluoro-phenoxy)-<i>p</i>-tolyl-methyl]-piperidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: aq.HCl / methanol / Heating 2.1: 95 percent / NaBH4 / methanol; H2O / 2 h / Heating 3.1: NaH / dimethylsulfoxide / 20 °C 3.2: potassium benzoate / dimethylsulfoxide / 65 °C
  • 7
  • [ 106-38-7 ]
  • [ 137076-22-3 ]
  • [ 912768-78-6 ]
YieldReaction ConditionsOperation in experiment
82% With Quinuclidine; 4,4'-di-tert-butyl-2,2'-bipyridine nickel(II) bromide; [Ir(C6H2F2-C5H3NCF3)2(4,4′-di-tert-butyl-2,2′-dipyridyl)]; potassium carbonate In 1,4-dioxane at 20℃; for 20h; Inert atmosphere; Sealed tube; Irradiation;
  • 8
  • [ 5720-05-8 ]
  • C20H30N4O5 [ No CAS ]
  • [ 912768-78-6 ]
YieldReaction ConditionsOperation in experiment
85% With [1,3-bis(2,4,6-trimethylphenyl)-1,3-dihydro-2H-imidazol-2-ylidene]dichloro(3-chloropyridine)palladium; potassium carbonate In 1,4-dioxane at 80℃; for 15h;
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