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[ CAS No. 343319-03-9 ] {[proInfo.proName]}

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Chemical Structure| 343319-03-9
Chemical Structure| 343319-03-9
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Product Details of [ 343319-03-9 ]

CAS No. :343319-03-9 MDL No. :MFCD00239221
Formula : C13H19NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WGJVYWVEWCTCHX-UHFFFAOYSA-N
M.W :221.30 Pubchem ID :2777442
Synonyms :

Calculated chemistry of [ 343319-03-9 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.37
TPSA : 38.33 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) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 2.58
Log Po/w (WLOGP) : 1.97
Log Po/w (MLOGP) : 2.25
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 2.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.423 mg/ml ; 0.00191 mol/l
Class : Soluble
Log S (Ali) : -3.03
Solubility : 0.205 mg/ml ; 0.000926 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.17
Solubility : 0.0151 mg/ml ; 0.0000684 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 343319-03-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 343319-03-9 ]

* 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 [ 343319-03-9 ]

[ 343319-03-9 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 343319-03-9 ]
  • [ 22128-62-7 ]
  • [ 928043-25-8 ]
YieldReaction ConditionsOperation in experiment
With N,N,N',N'-tetramethyl-1,8-diaminonaphthalene In dichloromethane at 20℃; for 24h; To a solution of tert-butylamino-acetic acid benzyl ester in dichloromethane is added two equivalents of [1,8-bis(dimethylamino)naphthalene, N,N, N',N'-tetramethyl-1,8-naphthalenediamine]. The reaction mixture is than cooled in an ice bath and one equivalent of chloromethyl chloroformate is added. The reaction is then warm to room temperature and continue to stir for 24 hr. It is then washed with water and then brine.
  • 2
  • [ 75-64-9 ]
  • [ 5437-45-6 ]
  • [ 343319-03-9 ]
YieldReaction ConditionsOperation in experiment
85% With triethylamine In ethyl acetate at 0 - 20℃; Inert atmosphere;
With triethylamine In tetrahydrofuran at 0 - 20℃; Inert atmosphere;
  • 3
  • [ 343319-03-9 ]
  • [ 1430654-24-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 20 °C
  • 4
  • [ 343319-03-9 ]
  • C19H30N2O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere
Multi-step reaction with 2 steps 1: triethylamine / ethyl acetate / 2 h / 0 - 20 °C / Inert atmosphere 2: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere
  • 5
  • [ 343319-03-9 ]
  • C21H31BrN2O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere
Multi-step reaction with 3 steps 1: triethylamine / ethyl acetate / 2 h / 0 - 20 °C / Inert atmosphere 2: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 2 h / 0 - 20 °C / Inert atmosphere
  • 6
  • [ 343319-03-9 ]
  • [ 1430654-25-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 4: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 5: triethylamine / ethyl acetate / 20 °C
  • 7
  • [ 343319-03-9 ]
  • C25H41N3O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 4: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere
  • 8
  • [ 343319-03-9 ]
  • C26H41Br2N3O5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 4: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 5: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere
  • 9
  • [ 343319-03-9 ]
  • C30H51BrN4O5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 4: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 5: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 6: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere
  • 10
  • [ 343319-03-9 ]
  • C31H52Br2N4O7 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 4: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 5: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 6: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 7: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere
  • 11
  • [ 343319-03-9 ]
  • C35H62BrN5O7 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 8 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 4: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 5: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 6: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 7: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 8: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere
  • 12
  • [ 343319-03-9 ]
  • [ 1430654-26-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 4: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 5: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 6: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 7: triethylamine / ethyl acetate / 20 °C
  • 13
  • [ 343319-03-9 ]
  • [ 1430654-27-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 9 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 4: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 5: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 6: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 7: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 8: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 9: triethylamine / ethyl acetate / 20 °C
  • 14
  • [ 13094-51-4 ]
  • [ 343319-03-9 ]
  • C15H20BrNO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine In ethyl acetate at 0 - 20℃; Inert atmosphere;
With triethylamine In ethyl acetate at 0 - 20℃; for 2h; Inert atmosphere;
  • 15
  • [ 343319-03-9 ]
  • C30H50N4O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: triethylamine / ethyl acetate / 2 h / 0 - 20 °C / Inert atmosphere 2: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 2 h / 0 - 20 °C / Inert atmosphere 4: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere
  • 16
  • [ 343319-03-9 ]
  • C40H52N4O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: triethylamine / ethyl acetate / 2 h / 0 - 20 °C / Inert atmosphere 2.1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 3.1: triethylamine / ethyl acetate / 2 h / 0 - 20 °C / Inert atmosphere 4.1: N-ethyl-N,N-diisopropylamine / ethyl acetate / 0.5 h / 0 - 20 °C / Inert atmosphere 4.2: 0 - 20 °C
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