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[ CAS No. 177360-11-1 ] {[proInfo.proName]}

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Chemical Structure| 177360-11-1
Chemical Structure| 177360-11-1
Structure of 177360-11-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 177360-11-1 ]

CAS No. :177360-11-1 MDL No. :MFCD11848564
Formula : C9H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :NWHWSVLYUXYJFU-UHFFFAOYSA-N
M.W : 226.07 Pubchem ID :53418437
Synonyms :

Calculated chemistry of [ 177360-11-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.49
TPSA : 25.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.71
Log Po/w (WLOGP) : 2.94
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 3.17
Consensus Log Po/w : 2.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.44
Solubility : 0.0825 mg/ml ; 0.000365 mol/l
Class : Soluble
Log S (Ali) : -2.89
Solubility : 0.292 mg/ml ; 0.00129 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.27
Solubility : 0.0121 mg/ml ; 0.0000537 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 177360-11-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 177360-11-1 ]

* 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 [ 177360-11-1 ]

[ 177360-11-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 177360-11-1 ]
  • [ 2086183-92-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: diethylaluminium chloride / dichloromethane; hexane / 1 h / 0 °C 1.2: 1 h 1.3: 1 h / 20 °C 2.1: potassium carbonate / acetonitrile / 6 h / Reflux
Multi-step reaction with 2 steps 1.1: diethylaluminium chloride / dichloromethane; hexane / 1 h / 0 °C 1.2: 1 h 2.1: potassium carbonate / acetonitrile / 6 h / Reflux
  • 2
  • [ 177360-11-1 ]
  • [ 2086183-93-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: diethylaluminium chloride / dichloromethane; hexane / 1 h / 0 °C 1.2: 1 h 1.3: 1 h / 20 °C 2.1: potassium carbonate / acetonitrile / 6 h / Reflux 3.1: caesium carbonate; tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide; water / 3 h / 80 °C / Inert atmosphere
Multi-step reaction with 3 steps 1.1: diethylaluminium chloride / dichloromethane; hexane / 1 h / 0 °C 1.2: 1 h 2.1: potassium carbonate / acetonitrile / 6 h / Reflux 3.1: caesium carbonate; tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide; water / 3 h / 80 °C / Inert atmosphere
  • 3
  • [ 177360-11-1 ]
  • [ 2086183-94-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: diethylaluminium chloride / dichloromethane; hexane / 1 h / 0 °C 1.2: 1 h 1.3: 1 h / 20 °C 2.1: potassium carbonate / acetonitrile / 6 h / Reflux 3.1: caesium carbonate; tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide; water / 3 h / 80 °C / Inert atmosphere 4.1: sodium sulfide / 1-methyl-pyrrolidin-2-one / 5 h / 145 °C
Multi-step reaction with 4 steps 1.1: diethylaluminium chloride / dichloromethane; hexane / 1 h / 0 °C 1.2: 1 h 2.1: potassium carbonate / acetonitrile / 6 h / Reflux 3.1: caesium carbonate; tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide; water / 3 h / 80 °C / Inert atmosphere 4.1: sodium sulfide / 1-methyl-pyrrolidin-2-one / 5 h / 145 °C
  • 4
  • [ 177360-11-1 ]
  • [ 75-36-5 ]
  • [ 2086183-91-5 ]
YieldReaction ConditionsOperation in experiment
0.62 g Stage #1: 5-bromo-6-methoxy-1H-indole With diethylaluminium chloride In hexane; dichloromethane at 0℃; for 1h; Stage #2: acetyl chloride In hexane; dichloromethane for 1h; Stage #3: With citric acid In hexane; dichloromethane; water at 20℃; for 1h; 6.1 Step 1: 1-(5-Bromo-6-methoxy-1H-indol-3-yl)ethan-1-one (S2) 5-Bromo-6-methoxy-1H-indole (1.01 g, 4.47 mmol) in DCM (20 mL) was treated with Et2AlCl in hexane (1.0 M, 6.71 mL, 1.5 equiv) at 0° C. for 1 h. AcCl (0.479 mL, 6.71 mmol) in DCM (mL) was added and the reaction mixture was stirred for an additional 1 h. To this mixture was added 5% aq. citric acid (100 mL) and the reaction was stirred at room temperature for 1 h. The resulting brick-colored solid was collected by filtration and dried to give 1-(5-bromo-6-methoxy-1H-indol-3-yl)ethan-1-one (0.62 g).
0.62 g Stage #1: 5-bromo-6-methoxy-1H-indole With diethylaluminium chloride In hexane; dichloromethane at 0℃; for 1h; Stage #2: acetyl chloride In hexane; dichloromethane for 1h; 5.1 1-(5-Bromo-6-methoxy-lH-indol-3-yl)ethan-l-one 5-Bromo-6-methoxy-lH-indole (1.01 g, 4.47 mmol) in DCM (20 mL) was treated with Et2AlCl in hexane (1.0 M, 6.71 mL, 1.5 equiv) at 0 °C for 1 h. AcCl (0.479 mL, 6.71 mmol) in DCM (mL) was added and the reaction mixture was stirred for an additional 1 h. To this mixture was added 5% aq. citric acid (100 mL) followed by stirring at rt for 1 h. The resulting brick-colored solid was collected by filtration and dried to give l-(5-bromo-6-methoxy-lH-indol-3-yl)ethan-l- one (0.62 g).
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