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[ CAS No. 1227908-77-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1227908-77-1
Chemical Structure| 1227908-77-1
Chemical Structure| 1227908-77-1
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Product Details of [ 1227908-77-1 ]

CAS No. :1227908-77-1 MDL No. :MFCD06762531
Formula : C11H15N Boiling Point : -
Linear Structure Formula :- InChI Key :TXFISDWSKUHPET-LLVKDONJSA-N
M.W : 161.24 Pubchem ID :7047871
Synonyms :

Calculated chemistry of [ 1227908-77-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.4
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 2.25
Log Po/w (WLOGP) : 1.71
Log Po/w (MLOGP) : 2.39
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 2.37

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.56
Solubility : 0.443 mg/ml ; 0.00275 mol/l
Class : Soluble
Log S (Ali) : -2.14
Solubility : 1.17 mg/ml ; 0.00727 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.7
Solubility : 0.032 mg/ml ; 0.000198 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 1227908-77-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P264-P270-P271-P273-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501 UN#:2735
Hazard Statements:H302-H315-H318-H335-H412 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1227908-77-1 ]

* 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 [ 1227908-77-1 ]

[ 1227908-77-1 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 1227798-74-4 ]
  • [ 1227908-77-1 ]
YieldReaction ConditionsOperation in experiment
99% With sodium hydrogencarbonate In diethyl ether at 20℃; for 0.166667h; optical yield given as %ee;
  • 2
  • [ 1227798-50-6 ]
  • [ 1227908-77-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: [ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2; 2-Amino-2-methyl-1-propanol; isopropyl alcohol; potassium <i>tert</i>-butylate / 2 h / 50 °C / Molecular sieve; Inert atmosphere 2: potassium <i>tert</i>-butylate / isopropyl alcohol / 1 h / 50 °C / Inert atmosphere 3: hydrogenchloride / methanol; water / Inert atmosphere
  • 3
  • [ 1227798-57-3 ]
  • [ 1227908-77-1 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride In methanol; water Inert atmosphere;
  • 4
  • [ 1227908-77-1 ]
  • [ 98-88-4 ]
  • [ 1452523-60-2 ]
YieldReaction ConditionsOperation in experiment
98 % ee With sodium hydroxide In dichloromethane; water at 0 - 25℃; for 4h; Inert atmosphere;
  • 5
  • [ 38425-26-2 ]
  • [ 1227908-77-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: titanium(IV) tetraethanolate / neat (no solvent) / 72 °C / Inert atmosphere 2: [ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2; 2-Amino-2-methyl-1-propanol; isopropyl alcohol; potassium <i>tert</i>-butylate / 2 h / 50 °C / Molecular sieve; Inert atmosphere 3: potassium <i>tert</i>-butylate / isopropyl alcohol / 1 h / 50 °C / Inert atmosphere 4: hydrogenchloride / methanol; water / Inert atmosphere
  • 6
  • C15H24ClNOS [ No CAS ]
  • [ 1227908-77-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium <i>tert</i>-butylate / isopropyl alcohol / 1 h / 50 °C / Inert atmosphere 2: hydrogenchloride / methanol; water / Inert atmosphere
  • 7
  • [ 106-38-7 ]
  • [ 1227908-77-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: magnesium; iodine / tetrahydrofuran / Reflux 1.2: 2 h / -78 °C / Inert atmosphere; Schlenk technique; Glovebox 2.1: trifluoroacetic acid / 1 h / Inert atmosphere; Schlenk technique; Glovebox 3.1: bis(1,5-cyclooctadiene)diiridium(I) dichloride; (R,R)-f-spiroPhos; hydrogen / tetrahydrofuran / 10 h / 30 °C / 7600.51 Torr / Autoclave
  • 8
  • tert-butyl (4-oxo-4-(p-tolyl)butyl)carbamate [ No CAS ]
  • [ 1227908-77-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: trifluoroacetic acid / 1 h / Inert atmosphere; Schlenk technique; Glovebox 2: bis(1,5-cyclooctadiene)diiridium(I) dichloride; (R,R)-f-spiroPhos; hydrogen / tetrahydrofuran / 10 h / 30 °C / 7600.51 Torr / Autoclave
  • 9
  • C11H13N*H(1+) [ No CAS ]
  • [ 1227908-77-1 ]
YieldReaction ConditionsOperation in experiment
97% With bis(1,5-cyclooctadiene)diiridium(I) dichloride; (R,R)-f-spiroPhos; hydrogen In tetrahydrofuran at 30℃; for 10h; Autoclave; enantioselective reaction;
  • 10
  • tert-butyl (4-oxo-4-(p-tolyl)butyl)carbamate [ No CAS ]
  • [ 1217847-41-0 ]
  • [ 1227908-77-1 ]
YieldReaction ConditionsOperation in experiment
88 % ee Stage #1: tert-butyl (4-oxo-4-(p-tolyl)butyl)carbamate With trifluoroacetic acid In dichloromethane for 3h; Inert atmosphere; Schlenk technique; Stage #2: With 1,4-diaza-bicyclo[2.2.2]octane; titanium(IV) isopropylate; bis(1,5-cyclooctadiene)diiridium(I) dichloride; (2R)-1-[(1R)-1-[bis(1,1-dimethylethyl)phosphino]ethyl]-2-[bis[4-(trifluoromethyl)phenyl]phosphino]ferrocene; hydrogen; potassium iodide In tetrahydrofuran; toluene at 50℃; for 13h; Autoclave; Overall yield = 97 percent; Overall yield = 31.2 mg; enantioselective reaction; 2-Substituted Arylpyrrolidines (2): General Procedure General procedure: The mixture of substrate 1 (0.2 mmol) and TFA (6 equiv) in CH2Cl2 was stirred under nitrogen for 3 h. After all the acid and solvent had been removed under vacuum, the obtained substance was transferred to a nitrogen-filled glovebox and dissolved in a mixed solvent of toluene/THF (5:1, 1 mL). Ti(OiPr)4 (0.24 mmol), DABCO (0.04 mmol), Ir-L9 (0.002 mmol) and KI (0.04 mmol) were added subsequently to the above solution. The total solution was made to 3.0 mL. The resulting vial was transferred to an autoclave, which was charged with 50 atm of H2, and stirred at 50 °C for 13 h. The solution was quenched with aqueous sodium bicarbonate solution. The organic phase was concentratedand the metal complex was removed by using a short silica plug to give the chiral 2-substituted arylpyrrolidines product, which was then converted into the corresponding trifluoroacetamide with trifluoroacetic anhydride and analysed by chiral HPLC to determinethe enantiomeric excess.
  • 11
  • [ 22217-77-2 ]
  • [ 1217847-41-0 ]
  • [ 1227908-77-1 ]
YieldReaction ConditionsOperation in experiment
87 % ee With diethoxymethylane; diethylzinc; ((2S,2'S)-((2-hydroxy-5-methyl-1,3-phenylene)bis(methylene))bis(pyrrolidine-1,2-diyl))bis(diphenylmethanol) In tetrahydrofuran; toluene at 4℃; for 48h; Inert atmosphere; Overall yield = 92 percent; Overall yield = 69 mg;
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