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[ CAS No. 61023-66-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 61023-66-3
Chemical Structure| 61023-66-3
Chemical Structure| 61023-66-3
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Quality Control of [ 61023-66-3 ]

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Product Details of [ 61023-66-3 ]

CAS No. :61023-66-3 MDL No. :MFCD09028061
Formula : C11H12Cl2O Boiling Point : -
Linear Structure Formula :- InChI Key :XVWXSWROOLWNCJ-UHFFFAOYSA-N
M.W : 231.12 Pubchem ID :10988086
Synonyms :

Calculated chemistry of [ 61023-66-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.08
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.67
Log Po/w (XLOGP3) : 4.23
Log Po/w (WLOGP) : 4.37
Log Po/w (MLOGP) : 3.78
Log Po/w (SILICOS-IT) : 4.5
Consensus Log Po/w : 3.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.99
Solubility : 0.0236 mg/ml ; 0.000102 mol/l
Class : Soluble
Log S (Ali) : -4.3
Solubility : 0.0116 mg/ml ; 0.0000502 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.19
Solubility : 0.0015 mg/ml ; 0.0000065 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.77

Safety of [ 61023-66-3 ]

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 [ 61023-66-3 ]

* 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 [ 61023-66-3 ]

[ 61023-66-3 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 75-18-3 ]
  • [ 61023-66-3 ]
  • 2-Butyl-2-(2,4-dichlorophenyl)oxirane [ No CAS ]
YieldReaction ConditionsOperation in experiment
With methanol; potassium hydroxide; sulfuric acid Yield given. Multistep reaction;
  • 2
  • [ 51-80-9 ]
  • [ 61023-66-3 ]
  • [ 93363-69-0 ]
YieldReaction ConditionsOperation in experiment
In acetic anhydride for 0.25h; Ambient temperature;
  • 3
  • [ 61023-66-3 ]
  • [ 2181-44-4 ]
  • 2-Butyl-2-(2,4-dichlorophenyl)oxirane [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% With potassium hydroxide In dichloromethane; water; <i>tert</i>-butyl alcohol 1) room temperature, 12 h, 2) reflux, 3 h;
73 % Chromat. Stage #1: trimethylsulfonium methylsulfate With dimethylsulfide; sulfuric acid; water at 40℃; for 6h; Stage #2: 1-(2,4-dichlorophenyl)-n-pentan-1-one With potassium hydroxide; water In <i>tert</i>-butyl alcohol at 20℃; for 48h;
  • 4
  • [ 61023-66-3 ]
  • [ 67-68-5 ]
  • 2-Butyl-2-(2,4-dichlorophenyl)oxirane [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide; dimethyl sulfate 1) 100 deg C, 24 h, 2) CH2Cl2, t-BuOH, H2O, reflux, 7 h; Yield given. Multistep reaction;
YieldReaction ConditionsOperation in experiment
m-Cl2C6H4, Acyl.;
Dichlorbenzol, Valerylchlorid;
Dichlorbenzol, Valeroylchlorid;
  • 6
  • [ 61023-66-3 ]
  • [ 93363-70-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: acetic anhydride / 0.25 h / Ambient temperature 2: 10percent aq. NaOH, 30percent aq. H2O2 / acetone / 0.5 h / Ambient temperature
  • 7
  • [ 61023-66-3 ]
  • [ 93363-51-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: acetic anhydride / 0.25 h / Ambient temperature 2: 10percent aq. NaOH, 30percent aq. H2O2 / acetone / 0.5 h / Ambient temperature 3: 1.) NaH / 1.) DMF, RT, 5 min, 2.) DMF, 50 deg C, 17 h
  • 8
  • [ 646528-36-1 ]
  • [ 29786-93-4 ]
  • [ 61023-66-3 ]
YieldReaction ConditionsOperation in experiment
Stage #1: N-methoxy-N-methyl-2,4-dichlorobenzamide; n-butyllithium In tetrahydrofuran at 20℃; for 4h; Stage #2: With hydrogenchloride In tetrahydrofuran; water; ethyl acetate Intermediate GA1-(2,4-Dichloro-phenyl)-pentan-1-one To a stirring hazy solution of 2,4-dichloro-N-methoxy-N-methylbenzenecarboxamide (1 g, 4.27 mmol), in THF (20 ml) is added BuLi (2.051 ml, 5.13 mmol) in portions. The reaction is stirred for 4 hours at RT and the partitioned between 1M HCl (100 ml) and EtOAc (140 ml). The organic portion is washed with brine, dried over Na2SO4, and concentrated in vacuo. The crude product is purified by ISCO combiflash chromatography eluting with 0 to 100% EtOAc/iso-hexane on a 40 g silica-column to yield 1-(2,4-dichloro-phenyl)-pentan-1-one as a brown oil; 1H NMR (400 MHz, CDCl3) δ 7.45 (1H, d, J 2.0), 7.43 (1H, d, J 7.3), 7.32 (1H, dd, J 7.3, 2.0), 2.94 (2H, t, J 7.4), 1.70 (2H, m), 1.40 (2H, m), 0.95 (3H, t, J 7.3).
  • 10
  • [ 61023-66-3 ]
  • (E)-1-(2,4-dichlorophenyl)pent-2-ene-1,4-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
56% With oxygen; copper diacetate; palladium diacetate; trifluoroacetic acid In dimethyl sulfoxide at 80℃; for 48h;
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