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[ CAS No. 827-01-0 ] {[proInfo.proName]}

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Chemical Structure| 827-01-0
Chemical Structure| 827-01-0
Structure of 827-01-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 827-01-0 ]

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Product Details of [ 827-01-0 ]

CAS No. :827-01-0 MDL No. :MFCD00175291
Formula : C9H6ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :YXEXOIGXNYITQH-UHFFFAOYSA-N
M.W : 179.60 Pubchem ID :2795374
Synonyms :

Calculated chemistry of [ 827-01-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.7
TPSA : 32.86 ?2

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) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 2.14
Log Po/w (WLOGP) : 2.63
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 3.29
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.79
Solubility : 0.291 mg/ml ; 0.00162 mol/l
Class : Soluble
Log S (Ali) : -2.46
Solubility : 0.62 mg/ml ; 0.00345 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.85
Solubility : 0.0256 mg/ml ; 0.000143 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 827-01-0 ]

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

Application In Synthesis of [ 827-01-0 ]

* 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 [ 827-01-0 ]

[ 827-01-0 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 827-01-0 ]
  • [ 658-27-5 ]
  • [ 1375279-14-3 ]
  • 2
  • [ 827-01-0 ]
  • [ 16732-66-4 ]
  • [ 1375279-34-7 ]
  • [ 1375279-26-7 ]
  • 3
  • [ 827-01-0 ]
  • [ 194490-14-7 ]
  • 4
  • [ 23784-96-5 ]
  • [ 827-01-0 ]
  • C14H9Cl2NOS [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydride; In acetonitrile; at 20℃; for 4h; General procedure: To the solution of compound 3 (1 equiv) in MeCN was addedNaH (3 equiv) and the Benzyl chloride derivatives (1.5 equiv) atroom temperature. The reaction mixture was stirred at roomtemperature for 4 h. The mixture was extracted with ethyl acetate,washed with brine, dried (Na2SO4), and filtered. The filtrate wasconcentrated in vacuo, and the residue was purified by columnchromatography (silica gel, ethyl acetate/Petroleum ether) to givethe desired product.
  • 5
  • [ 827-01-0 ]
  • [ 10177-24-9 ]
  • C15H10Cl2N2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydride; In acetonitrile; at 20℃; for 4h; General procedure: To the solution of compound 3 (1 equiv) in MeCN was addedNaH (3 equiv) and the Benzyl chloride derivatives (1.5 equiv) atroom temperature. The reaction mixture was stirred at roomtemperature for 4 h. The mixture was extracted with ethyl acetate,washed with brine, dried (Na2SO4), and filtered. The filtrate wasconcentrated in vacuo, and the residue was purified by columnchromatography (silica gel, ethyl acetate/Petroleum ether) to givethe desired product.
  • 6
  • [ 41014-43-1 ]
  • [ 827-01-0 ]
  • 4-((1-(benzo[d]oxazol-2-ylmethyl)-5-chloro-1H-indol-3-yl)(hydroxy)methyl)-3-methylenedihydrofuran-2(3H)-one [ No CAS ]
  • 7
  • [ 41014-43-1 ]
  • [ 827-01-0 ]
  • C17H11ClN2O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydride; In acetonitrile; at 20℃; for 4h; General procedure: To the solution of compound 3 (1 equiv) in MeCN was addedNaH (3 equiv) and the Benzyl chloride derivatives (1.5 equiv) atroom temperature. The reaction mixture was stirred at roomtemperature for 4 h. The mixture was extracted with ethyl acetate,washed with brine, dried (Na2SO4), and filtered. The filtrate wasconcentrated in vacuo, and the residue was purified by columnchromatography (silica gel, ethyl acetate/Petroleum ether) to givethe desired product.
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Technical Information

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