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[ CAS No. 20749-68-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 20749-68-2
Chemical Structure| 20749-68-2
Structure of 20749-68-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 20749-68-2 ]

CAS No. :20749-68-2 MDL No. :MFCD00280862
Formula : C18H6Cl4N2O Boiling Point : -
Linear Structure Formula :- InChI Key :UBZVRROHBDDCQY-UHFFFAOYSA-N
M.W : 408.07 Pubchem ID :88680
Synonyms :

Calculated chemistry of [ 20749-68-2 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 19
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 102.44
TPSA : 34.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.65
Log Po/w (XLOGP3) : 5.93
Log Po/w (WLOGP) : 6.47
Log Po/w (MLOGP) : 5.98
Log Po/w (SILICOS-IT) : 6.09
Consensus Log Po/w : 5.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.67
Solubility : 0.0000876 mg/ml ; 0.000000215 mol/l
Class : Poorly soluble
Log S (Ali) : -6.44
Solubility : 0.000149 mg/ml ; 0.000000365 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.82
Solubility : 0.00000062 mg/ml ; 0.0000000015 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.59

Safety of [ 20749-68-2 ]

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 [ 20749-68-2 ]

* 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 [ 20749-68-2 ]

[ 20749-68-2 ] Synthesis Path-Downstream   1~2

YieldReaction ConditionsOperation in experiment
78% With acetic acid; for 2.0h;Reflux; Inert atmosphere; General procedure: 2,3-naphthalene dicarboxylic anhydride (0.198 g, 0.001 mol)And o-phenylenediamine (0.108 g, 0.001 mol)Was added together with glacial acetic acid (10 mL), and the mixture was refluxed for 2 hours in a nitrogen stream, followed by heating and condensation. As a result, yellow crystals were precipitated. The precipitated yellow crystals were recrystallized from DMF to obtain a novel compound 1 (hereinafter referred to as Dye 1) according to Example 1 of the present invention.
  • 2
  • [ 117-08-8 ]
  • [ 81-30-1 ]
  • [ 479-27-6 ]
  • [ 20749-67-1 ]
  • [ 4578-87-4 ]
  • [ 20749-68-2 ]
YieldReaction ConditionsOperation in experiment
With 50% by weight of the total weight of vinylpyrrolidine and acrylate at 110 - 180℃; for 1h; Inert atmosphere; 5 Example 5 take 1 molar equivalent of compound 3, 1 molar equivalent of compound 5, 3 molar equivalent of compound a, 0.3 molar equivalent of zinc acetate, And 50% by weight of the total weight of compound 3, 5, a vinylpyrrolidine and Acrylate copolymer, stir in a kneader at 110°C under nitrogen for 1 hour, then raise the temperature to 180°C, continue the reaction, monitor the completion of the reaction with infrared spectroscopy, until the 1770cm-1 position in the infrared spectrum After the characteristic peak of acid anhydride disappears, stop heating to obtain a black paste product, the main components of which are as follows:
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