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[ CAS No. 3383-72-0 ] {[proInfo.proName]}

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Chemical Structure| 3383-72-0
Chemical Structure| 3383-72-0
Structure of 3383-72-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3383-72-0 ]

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Product Details of [ 3383-72-0 ]

CAS No. :3383-72-0 MDL No. :MFCD00674505
Formula : C8H8ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :OBCFOPGCTNULTG-UHFFFAOYSA-N
M.W : 201.61 Pubchem ID :2764587
Synonyms :

Calculated chemistry of [ 3383-72-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.36
TPSA : 55.05 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 2.75
Log Po/w (WLOGP) : 2.21
Log Po/w (MLOGP) : 2.07
Log Po/w (SILICOS-IT) : 0.51
Consensus Log Po/w : 1.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.254 mg/ml ; 0.00126 mol/l
Class : Soluble
Log S (Ali) : -3.56
Solubility : 0.0554 mg/ml ; 0.000275 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.95
Solubility : 0.227 mg/ml ; 0.00112 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 3383-72-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3383-72-0 ]

* 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 [ 3383-72-0 ]

[ 3383-72-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 110-91-8 ]
  • [ 3383-72-0 ]
  • [ 65300-53-0 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; potassium iodide; In N,N-dimethyl-formamide; at 100℃; for 4h;Inert atmosphere; General procedure: Various secondary amines a-f (7.44 mmol) was added to a solution of1-(2-chloroethoxy)-4-nitrobenzene 9 (0.5 g, 2.48 mmol), anhydrous K2CO3 (1.71 g, 12.4 mol) andcatalytic amount of KI in DMF (10 mL), and the mixture was refluxed for 4 h at 100C under anargon atmosphere. After the reaction was completed, the mixture was slowly added to ice waterand extracted with EtOAc. The combined organic phases were washed sequentially with saturatedNaCl, and then dried over anhydrous Na2SO4, and evaporated to dryness under reduced pressureto give corresponding compounds 10a-f as yellow oil, which were used without furtherpurification.
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