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[ CAS No. 937621-93-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 937621-93-7
Chemical Structure| 937621-93-7
Chemical Structure| 937621-93-7
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Quality Control of [ 937621-93-7 ]

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Product Details of [ 937621-93-7 ]

CAS No. :937621-93-7 MDL No. :MFCD09836298
Formula : C9H12ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :OGKCLQAJNTXVQO-UHFFFAOYSA-N
M.W : 185.65 Pubchem ID :14618922
Synonyms :

Calculated chemistry of [ 937621-93-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.96
TPSA : 35.25 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) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 2.66
Log Po/w (WLOGP) : 2.72
Log Po/w (MLOGP) : 2.37
Log Po/w (SILICOS-IT) : 2.24
Consensus Log Po/w : 2.46

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.231 mg/ml ; 0.00124 mol/l
Class : Soluble
Log S (Ali) : -3.05
Solubility : 0.165 mg/ml ; 0.000888 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.22
Solubility : 0.112 mg/ml ; 0.000604 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 937621-93-7 ]

Signal Word:Warning Class:N/A
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#:N/A
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 937621-93-7 ]

* 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 [ 937621-93-7 ]

[ 937621-93-7 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 692284-82-5 ]
  • [ 937621-93-7 ]
YieldReaction ConditionsOperation in experiment
90% With hydrazine In methanol at 0 - 20℃;
With sodium dithionite In methanol at 100℃; for 0.166667h; microwave irradiation;
  • 2
  • [ 937621-93-7 ]
  • [ 108-77-0 ]
  • C12H11Cl3N4O [ No CAS ]
YieldReaction ConditionsOperation in experiment
In acetonitrile at 20℃; for 4h;
  • 3
  • [ 345-18-6 ]
  • [ 937621-93-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: KHMDS / tetrahydrofuran / 0 - 20 °C 2: aq. Na2S2O4 / methanol / 0.17 h / 100 °C / microwave irradiation
  • 4
  • [ 937621-93-7 ]
  • [ 821-48-7 ]
  • [ 100620-34-6 ]
YieldReaction ConditionsOperation in experiment
68% With potassium carbonate; potassium iodide at 185℃; for 5h;
YieldReaction ConditionsOperation in experiment
79% With iron; ammonium chloride In ethanol; water at 75℃; for 3h; A20 Preparation of intermediate 32 General procedure: Iron powder (0.83 g, 14.87 mmol) was added to a solution of intermediate 31(0.96 g, 2.97 mmol), NH4C1 (0.64 g; 11.90 mmol) in EtOH (8.34 mL) and distilled water (4.19 mL). The reaction mixture was stirred at 75 CC for 3 h. The reaction mixture wasfiltered over a pad of celite and washed with DCM. A saturated solution of NaHCO3 was added and the mixture was extracted with DCM. The organic layer was dried over MgSO4, filtered and evaporated to dryness to give 701 mg of intermediate 32 (81% yield, brown oil).
  • 6
  • [ 937621-93-7 ]
  • C13H15ClN2O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: ethanol / 2 h / 20 °C / Inert atmosphere 1.2: 15 h / 20 °C / Inert atmosphere 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 - 20 °C / Inert atmosphere
  • 7
  • [ 937621-93-7 ]
  • C28H25Cl2N3O4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: ethanol / 2 h / 20 °C / Inert atmosphere 1.2: 15 h / 20 °C / Inert atmosphere 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 - 20 °C / Inert atmosphere 3.1: Dess-Martin periodane / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere 4.1: n-butyllithium / tetrahydrofuran / 2 h / -78 °C / Inert atmosphere 4.2: 2 h / -78 °C / Inert atmosphere
  • 8
  • [ 937621-93-7 ]
  • C28H25Cl2N3O3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: ethanol / 2 h / 20 °C / Inert atmosphere 1.2: 15 h / 20 °C / Inert atmosphere 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 - 20 °C / Inert atmosphere 3.1: Dess-Martin periodane / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere 4.1: n-butyllithium / tetrahydrofuran / 2 h / -78 °C / Inert atmosphere 4.2: 2 h / -78 °C / Inert atmosphere 5.1: trifluoroacetic acid; triethylsilane / dichloromethane / 20 °C / Inert atmosphere
  • 9
  • [ 937621-93-7 ]
  • C21H19Cl2N3O [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1.1: ethanol / 2 h / 20 °C / Inert atmosphere 1.2: 15 h / 20 °C / Inert atmosphere 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 - 20 °C / Inert atmosphere 3.1: Dess-Martin periodane / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere 4.1: n-butyllithium / tetrahydrofuran / 2 h / -78 °C / Inert atmosphere 4.2: 2 h / -78 °C / Inert atmosphere 5.1: trifluoroacetic acid; triethylsilane / dichloromethane / 20 °C / Inert atmosphere 6.1: caesium carbonate; methanol / 15 h / 80 °C / Inert atmosphere
  • 10
  • [ 937621-93-7 ]
  • 4-chloro-2-(5-((5-chloro-1H-indol-2-yl)methyl)-1H-imidazol-1-yl)phenol [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1.1: ethanol / 2 h / 20 °C / Inert atmosphere 1.2: 15 h / 20 °C / Inert atmosphere 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 - 20 °C / Inert atmosphere 3.1: Dess-Martin periodane / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere 4.1: n-butyllithium / tetrahydrofuran / 2 h / -78 °C / Inert atmosphere 4.2: 2 h / -78 °C / Inert atmosphere 5.1: trifluoroacetic acid; triethylsilane / dichloromethane / 20 °C / Inert atmosphere 6.1: caesium carbonate; methanol / 15 h / 80 °C / Inert atmosphere 7.1: boron trichloride / dichloromethane; hexane / 1.5 h / -78 - 0 °C / Inert atmosphere
  • 11
  • [ 937621-93-7 ]
  • C13H13ClN2O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: ethanol / 2 h / 20 °C / Inert atmosphere 1.2: 15 h / 20 °C / Inert atmosphere 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 - 20 °C / Inert atmosphere 3.1: Dess-Martin periodane / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere
  • 12
  • [ 937621-93-7 ]
  • [ 924-44-7 ]
  • [ 36635-61-7 ]
  • C15H17ClN2O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
30% Stage #1: 5-chloro-2-isopropoxyaniline; glyoxylic acid ethyl ester In ethanol at 20℃; for 2h; Inert atmosphere; Stage #2: [(p-methylphenyl)sulfonylmethyl]isonitrile With potassium carbonate In ethanol at 20℃; for 15h; Inert atmosphere;
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