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[ CAS No. 28568-04-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 28568-04-9
Chemical Structure| 28568-04-9
Chemical Structure| 28568-04-9
Structure of 28568-04-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 28568-04-9 ]

CAS No. :28568-04-9 MDL No. :MFCD20695857
Formula : C7H4Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :OERKZOSLSXFLMY-UHFFFAOYSA-N
M.W : 187.03 Pubchem ID :58475323
Synonyms :

Calculated chemistry of [ 28568-04-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.58
TPSA : 49.81 Ų

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) : -5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 3.33
Log Po/w (WLOGP) : 2.46
Log Po/w (MLOGP) : 1.97
Log Po/w (SILICOS-IT) : 2.37
Consensus Log Po/w : 2.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.5
Solubility : 0.059 mg/ml ; 0.000315 mol/l
Class : Soluble
Log S (Ali) : -4.05
Solubility : 0.0166 mg/ml ; 0.0000886 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.082 mg/ml ; 0.000439 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 28568-04-9 ]

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

Application In Synthesis of [ 28568-04-9 ]

* 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 [ 28568-04-9 ]

[ 28568-04-9 ] Synthesis Path-Downstream   1~5

YieldReaction ConditionsOperation in experiment
4,5-Dichlor-2-nitrobenzonitril, SnCl2*H2O;
  • 2
  • [ 28568-04-9 ]
  • [ 108-94-1 ]
  • 6,7-dichloro-1,2,3,4-tetrahydro-acridin-9-ylamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% With silica gel; toluene-4-sulfonic acid microwave irradiation;
  • 3
  • [ 38487-86-4 ]
  • [ 28568-04-9 ]
YieldReaction ConditionsOperation in experiment
55% With N-chloro-succinimide In N,N-dimethyl-formamide at 20℃; for 21h;
47% With N-chloro-succinimide In N,N-dimethyl-formamide at 25℃; 93.1 Step 1 2-Amino-4,5-dichlorobenzonitrile A 10 mL round bottom flask was charged with 2-amino-4-chlorobenzonitrile (0.2 g, 1.31 mmol), N-chlorosuccinimide (0.19 g, 1.44 mmol) and DMF (5 mL). The resulting mixture was stirred at 25° C. overnight. Reaction progress was monitored by TLC (EtOAc/Petroleum ether=1:10). Work-up: the reaction mixture was diluted with EtOAc (40 mL) and washed with brine (40 mL). The organic layer was dried over anhydrous Na2SO4 and concentrated in vacuo. The residue was purified by flash column chromatography on silica gel with a 1:10 EtOAc/Petroleum ether, to afford 170 mg (47%) of the product as white solid. 1H NMR (300 MHz, CDCl3) δ: 7.45 (s, 1H), 6.88 (s, 1H), 4.48 (br, 2H).
47% With N-chloro-succinimide In N,N-dimethyl-formamide at 25℃; 93.1 A 10 mL round bottom flask was charged with 2-amino-4- chlorobenzonitrile (0.2 g, 1.31 mmol), N-chlorosuccinimide (0.19 g, 1.44 mmol) and DMF (5 mL). The resulting mixture was stirred at 25 °C overnight. Reaction progress was monitored by TLC (EtO Ac/Petroleum ether = 1 : 10). Work-up: the reaction mixture was diluted with EtO Ac (40 mL) and washed with brine (40 mL). The organic layer was dried over anhydrous Na2SC>4 and concentrated in vacuo. The residue was purified by flash column chromatography on silica gel with a 1 : 10EtOAc/Petroleum ether, to afford 170 mg (47%) of the product as white solid. NMR (300 MHz, CDC13) δ: 7.45 (s, 1H), 6.88 (s, 1H), 4.48 (br, 2H).
  • 4
  • [ 28568-04-9 ]
  • 8,9-dichloro-2-isopropyl[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1,8-diazabicyclo[5.4.0]undec-7-ene / toluene / 2 h / 20 °C 2: toluene / 2 h / Reflux
  • 5
  • [ 28568-04-9 ]
  • [ 530-62-1 ]
  • C11H6Cl2N4O [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 1,8-diazabicyclo[5.4.0]undec-7-ene In toluene at 20℃; for 2h;
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