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[ CAS No. 188014-56-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 188014-56-4
Chemical Structure| 188014-56-4
Chemical Structure| 188014-56-4
Structure of 188014-56-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 188014-56-4 ]

CAS No. :188014-56-4 MDL No. :MFCD16304633
Formula : C10H11ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :HXXSYUKBUWEHOV-UHFFFAOYSA-N
M.W : 198.65 Pubchem ID :22456435
Synonyms :

Calculated chemistry of [ 188014-56-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.61
TPSA : 37.3 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) : -5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 2.94
Log Po/w (WLOGP) : 2.92
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 2.71
Consensus Log Po/w : 2.66

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.07
Solubility : 0.17 mg/ml ; 0.000856 mol/l
Class : Soluble
Log S (Ali) : -3.39
Solubility : 0.0818 mg/ml ; 0.000412 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.116 mg/ml ; 0.000586 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 188014-56-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 188014-56-4 ]

* 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 [ 188014-56-4 ]

[ 188014-56-4 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 2444-36-2 ]
  • [ 75-03-6 ]
  • [ 188014-56-4 ]
YieldReaction ConditionsOperation in experiment
Stage #1: 2'-chloro-benzeneacetic acid With lithium diisopropyl amide In tetrahydrofuran at -78 - 0℃; Stage #2: ethyl iodide In tetrahydrofuran at -78 - 20℃;
Stage #1: 2'-chloro-benzeneacetic acid With lithium diisopropyl amide In tetrahydrofuran at -78 - 0℃; for 1h; Inert atmosphere; Stage #2: ethyl iodide In tetrahydrofuran at -78 - 20℃; for 12h; Inert atmosphere;
Stage #1: 2'-chloro-benzeneacetic acid With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -78 - 0℃; for 1h; Inert atmosphere; Stage #2: ethyl iodide In tetrahydrofuran; hexane at 0 - 20℃; Inert atmosphere;
  • 3
  • [ 2444-36-2 ]
  • [ 74-96-4 ]
  • [ 188014-56-4 ]
YieldReaction ConditionsOperation in experiment
Stage #1: 2'-chloro-benzeneacetic acid With n-butyllithium In tetrahydrofuran; hexanes at -78 - 25℃; Stage #2: ethyl bromide In tetrahydrofuran; hexanes at 20 - 25℃; for 16h;
  • 4
  • [ 188014-56-4 ]
  • [ 21627-58-7 ]
  • [ 1392493-91-2 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide at 20℃;
  • 5
  • [ 188014-56-4 ]
  • [ 1070793-26-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: thionyl chloride / 1.5 h / Inert atmosphere; Reflux 2: N,N-dimethyl-ethanamine / tetrahydrofuran / 24 h / -30 - 0 °C / Inert atmosphere
Multi-step reaction with 2 steps 1: thionyl chloride / toluene / 12 h / 20 - 80 °C 2: SEC-BUTYLAMINE / diethyl ether / 0 °C / Inert atmosphere
  • 6
  • [ 188014-56-4 ]
  • 8-(2-chlorophenyl)-8-ethylbicyclo[4.2.0]octan-7-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / 1.5 h / Inert atmosphere; Reflux 2: N,N-dimethyl-ethanamine / tetrahydrofuran / 24 h / -30 - 0 °C / Inert atmosphere 3: ethylaluminum dichloride / hexane; dichloromethane / 2 h / -78 - 22 °C / Inert atmosphere
  • 7
  • [ 188014-56-4 ]
  • (R)-2,2-dichlorovinyl 2-chloro-2-(2-chlorophenyl)butanoate [ No CAS ]
  • (S)-2,2-dichlorovinyl 2-chloro-2-(2-chlorophenyl)butanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / toluene / 12 h / 20 - 80 °C 2: SEC-BUTYLAMINE / diethyl ether / 0 °C / Inert atmosphere 3: potassium hexamethylsilazane; (S)-5-[(tert-butyldimethylsilyl)oxy]diphenylmethyl}-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-ium tetrafluoroborate / toluene / 12 h / 0 °C / Schlenk technique; Inert atmosphere
  • 8
  • [ 1587-07-1 ]
  • benzene-1,3,5-triyl triformate [ No CAS ]
  • [ 188014-56-4 ]
  • [ 880653-63-4 ]
  • [ 68449-31-0 ]
YieldReaction ConditionsOperation in experiment
With formic acid; bis[chloro(1,2,3-trihapto-allylbenzene)palladium(II)]; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene In tetrahydrofuran at 100℃; Inert atmosphere; Sealed tube; Overall yield = 78 %; Overall yield = 59.3 mg;
  • 9
  • [ 188014-56-4 ]
  • 2-hydroxy-1H-benzo[f]isoindole-1,3(2H)-dione [ No CAS ]
  • 1,3-dioxo-1,3-dihydro-2H-benzo[f]isoindol-2-yl 2-(2-chlorophenyl)butanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
63% With dmap; dicyclohexyl-carbodiimide In dichloromethane at 20℃; for 12h; Cooling with ice;
  • 10
  • [ 188014-56-4 ]
  • (S)-1-chloro-2-(1-phenylpent-1-yn-3-yl)benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: dmap; dicyclohexyl-carbodiimide / dichloromethane / 12 h / 20 °C / Cooling with ice 2: copper(l) iodide; caesium carbonate; C55H70N3O2P / 72 h / 20 °C / Schlenk technique; Inert atmosphere; Irradiation
  • 11
  • [ 188014-56-4 ]
  • [ 13271-10-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: diisopropyl-carbodiimide / dichloromethane 2: sodium iodide / acetone / Irradiation
  • 12
  • [ 524-38-9 ]
  • [ 188014-56-4 ]
  • C18H14ClNO4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With diisopropyl-carbodiimide In dichloromethane
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