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[ CAS No. 128942-65-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 128942-65-4
Chemical Structure| 128942-65-4
Chemical Structure| 128942-65-4
Structure of 128942-65-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 128942-65-4 ]

CAS No. :128942-65-4 MDL No. :MFCD11501291
Formula : C18H21NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UCHSAEZQABWFFN-UHFFFAOYSA-N
M.W :283.37 Pubchem ID :15113386
Synonyms :

Calculated chemistry of [ 128942-65-4 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 88.16
TPSA : 21.7 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 : Yes
Log Kp (skin permeation) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.33
Log Po/w (XLOGP3) : 3.19
Log Po/w (WLOGP) : 2.75
Log Po/w (MLOGP) : 2.66
Log Po/w (SILICOS-IT) : 3.51
Consensus Log Po/w : 3.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.83
Solubility : 0.0418 mg/ml ; 0.000147 mol/l
Class : Soluble
Log S (Ali) : -3.32
Solubility : 0.137 mg/ml ; 0.000482 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.49
Solubility : 0.000919 mg/ml ; 0.00000324 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.97

Safety of [ 128942-65-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 128942-65-4 ]

* 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 [ 128942-65-4 ]

[ 128942-65-4 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 128942-60-9 ]
  • [ 128942-65-4 ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid In dichloromethane for 12h; Ambient temperature; Yield given;
  • 2
  • [ 128942-54-1 ]
  • [ 868601-72-3 ]
  • [ 128942-65-4 ]
YieldReaction ConditionsOperation in experiment
25% With sulfuric acid In dichloromethane for 1h; Ambient temperature;
  • 3
  • [ 128942-54-1 ]
  • [ 128942-65-4 ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid; zinc 1) CH2Cl2, 1 h, r.t., 2) MeOH, 12 h, r.t.; Yield given. Multistep reaction;
Multi-step reaction with 2 steps 1: NaBH4 / 3 h / Ambient temperature 2: 98percent H2SO4 / CH2Cl2 / 12 h / Ambient temperature
  • 5
  • [ 120-14-9 ]
  • [ 128942-65-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: NaBH4 / methanol; H2O / 1 h / Ambient temperature 2: methanol / Ambient temperature 3: NaBH4 / 3 h / Ambient temperature 4: 98percent H2SO4 / CH2Cl2 / 12 h / Ambient temperature
Multi-step reaction with 3 steps 1: NaBH4 / methanol; H2O / 1 h / Ambient temperature 2: methanol / Ambient temperature 3: 98percent H2SO4 / CH2Cl2 / 1 h / Ambient temperature
Multi-step reaction with 3 steps 1: NaBH4 / methanol; H2O / 1 h / Ambient temperature 2: methanol / Ambient temperature 3: 1) 98percent H2SO4, 2) Zn / 1) CH2Cl2, 1 h, r.t., 2) MeOH, 12 h, r.t.
Multi-step reaction with 4 steps 1: NaBH4 / methanol; H2O / 1 h / Ambient temperature 2: methanol / 0.83 h / Ambient temperature 3: NaBH4 / 3 h / Ambient temperature 4: 98percent H2SO4 / CH2Cl2 / 12 h / Ambient temperature
Multi-step reaction with 3 steps 1: NaBH4 / methanol; H2O / 1 h / Ambient temperature 2: methanol / 0.83 h / Ambient temperature 3: 98percent H2SO4 / CH2Cl2 / 1 h / Ambient temperature
Multi-step reaction with 3 steps 1: NaBH4 / methanol; H2O / 1 h / Ambient temperature 2: methanol / 0.83 h / Ambient temperature 3: 1) 98percent H2SO4, 2) Zn / 1) CH2Cl2, 1 h, r.t., 2) MeOH, 12 h, r.t.

  • 6
  • [ 1147090-58-1 ]
  • [ 128942-65-4 ]
YieldReaction ConditionsOperation in experiment
89% With trifluoroacetic acid for 44h; Reflux;
  • 7
  • [ 16620-96-5 ]
  • [ 108-90-7 ]
  • [ 128942-65-4 ]
YieldReaction ConditionsOperation in experiment
41% Stage #1: 2-methyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline With sec.-butyllithium In diethyl ether; toluene; pentane at -78 - 0℃; for 1h; Inert atmosphere; Stage #2: chlorobenzene In diethyl ether; toluene; pentane at -78 - 20℃; Inert atmosphere;
  • 8
  • [ 91-16-7 ]
  • [ 88953-56-4 ]
  • [ 128942-65-4 ]
YieldReaction ConditionsOperation in experiment
72% With perchloric acid In dichloromethane at -10 - 55℃; for 2h;
  • 9
  • [ 100-52-7 ]
  • [ 128942-65-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: benzene / 3 h / Dean-Stark; Reflux 2: perchloric acid / dichloromethane / 2 h / -10 - 55 °C
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