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[ CAS No. 62899-78-9 ] {[proInfo.proName]}

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Product Details of [ 62899-78-9 ]

CAS No. :62899-78-9 MDL No. :MFCD00833411
Formula : C7H6Cl2N2O Boiling Point : -
Linear Structure Formula :- InChI Key :DNISXKBKTSHNKL-UHFFFAOYSA-N
M.W : 205.04 Pubchem ID :2735966
Synonyms :

Calculated chemistry of [ 62899-78-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.36
TPSA : 55.12 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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.66
Log Po/w (XLOGP3) : 1.81
Log Po/w (WLOGP) : 1.6
Log Po/w (MLOGP) : 2.31
Log Po/w (SILICOS-IT) : 1.5
Consensus Log Po/w : 1.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.49
Solubility : 0.664 mg/ml ; 0.00324 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.531 mg/ml ; 0.00259 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.28
Solubility : 0.108 mg/ml ; 0.000528 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 62899-78-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 62899-78-9 ]

* 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 [ 62899-78-9 ]

[ 62899-78-9 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 10111-08-7 ]
  • [ 62899-78-9 ]
  • C11H8Cl2N4O [ No CAS ]
  • 2
  • [ 52606-02-7 ]
  • [ 62899-78-9 ]
  • C14H12Cl2N4O3 [ No CAS ]
  • 3
  • [ 91085-56-2 ]
  • [ 62899-78-9 ]
YieldReaction ConditionsOperation in experiment
88% With hydrazine hydrate; In ethanol;Reflux; General procedure: Ethylbenzoates (11-15, 1.5g, 9.98 mmol)and ethyl-2-phenylacetates (16-20, 1.5g, 9.13 mmol)were dissolved in ethanol and then hydrazine-hydrate(99%) was added and reux for 8-12h. Ethanol wasconcentrated and the resultant residue was pouredin ice cold water and stirred for 15 -20 min, the solidsthat were thrown out was fltered at the pump anddried to obtain the corresponding benzohydrazides(21-25) and 2-phenylacetohydrazides (26-30) in 80-82% yield.
With hydrazine hydrate; In ethanol;Reflux; General procedure: To a stirred solution of ethyl benzoate (3 mmol) derivatives in ethanol was added hydrazine-hydrate (5.44 mmol) and refluxed for 6-12 h. The reaction mixture was diluted with ethyl acetate followed by water. The organic layer was dried over sodium sulphate, filtered and evaporated to obtain the respective benzohydrazide derivatives (4a-m)15,16. The yields of the products varied from 80-85 %.
With hydrazine hydrate; In ethanol; for 8h;Reflux; General procedure: A mixture of benzoic acid (6.42 mmol), catalytic quantity of conc. H2SO4 in ethanol was heated to reflux for 10 h. The reaction mixture was diluted with ethyl acetate followed by water. The organic layer was washed with saturated NaHCO3 followed by water and brine solution. The organic layer was dried over sodium sulphate, filtered and evaporated to obtain respective ethyl benzoates. To a stirred solution of ethyl benzoates (5 mmol) in ethanol was added hydrazine-hydrate (12.5 mmol) and refluxed for 8 h. The reaction mixture was diluted with ethyl acetate followed by water. The organic layer was dried over sodium sulphate, filtered and evaporated to obtain respective benzohydrazides 7a-k.
With hydrazine hydrate; In ethanol; for 8h;Reflux; General procedure: Benzoic acids a-j(8.12 mmol) was dissolved in ethanol (15 mL) and added catalytic qty of conc.H2SO4and heated to reflux for 10 h. Ethanol was evaporated and the obtained residue was diluted with ethylacetate (25 mL). The organic layer was washed with aqueous saturated NaHCO3(3 X 15 mL) followed by water (2 X 15 mL) and brine solution (20 mL). The organic layer was separated, dried over sodium sulphate, filtered and evaporated to obtain respective ethyl benzoates.To the above prepared respective ethyl benzoates (6.65 mmol) in ethanol was added hydrazine-hydrate (40.0 mmol) and refluxed for 8 h. Ethanol was evaporated from the reaction mixture and the precipitated solids were slurred with petether (5 times) and filtered at the pump and dried to obtain benzohydrazides7a-7j.

  • 4
  • [ 1421-49-4 ]
  • [ 62899-78-9 ]
  • [ 1630038-84-4 ]
YieldReaction ConditionsOperation in experiment
74% With trichlorophosphate at 20℃; for 3h; Reflux; 2,6-Di-tert-butyl-4-(5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl)phenol (5h). General procedure: To a mixture of (0.31 g, 1.24 mmol) of 3,5-di-tert-butyl-4-hydroxybenzoic acid and 1.24 mmolearyl acid hydrazide in a 50 mL round bottom flask, 5 mL of phosphorus oxychloride was added in a fewportions at room temperature. The mixture was refluxed for 3 h with stirring on water bath 80-90 °C.After cooling, the mixture poured onto 100 mL crushed ice and stirred for 15 min. Sodium bicarbonatewas added in a few portions until the pH was around to 7-8. The precipitate was filtered, washed withwater and dried then purified either by column chromatography or by crystallization from suitable solvent
  • 5
  • [ 56248-10-3 ]
  • [ 62899-78-9 ]
  • (E)-3,5-dichloro-N'-[(4-phenyl-1H-imidazol-2-yl)-methylene]benzohydrazide [ No CAS ]
  • C17H12Cl2N4O [ No CAS ]
YieldReaction ConditionsOperation in experiment
84% In ethanol; for 1h;Reflux; General procedure: To a stirred solution of compound 3 (100mg, 0.40 mmol) in ethanol was added corresponding benzohydrazides (4a-m) (1.0 mmol) and refluxed for 1 h. The reaction mass was washed with pet ether, filtered and dried undervacuum to obtain the pure hydrazone compounds. Yields ofthe products varied between 78 and 88 %.
  • 6
  • [ 50868-68-3 ]
  • [ 62899-78-9 ]
  • 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3,5-dichlorophenyl)-1,3,4-oxadiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
55% With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine In ethyl acetate at 160℃; Sealed tube; Inert atmosphere; Microwave irradiation; 22 General procedure for two steps synthesis of 1,3,4-oxadiazole derivatives 8-17 (Method A) and general procedure for one-step synthesis of 1,3,4-oxadiazole derivatives 8-28 (Method B) General procedure: Method B; To a stirred solution of acrylic acid (200mg, 1 eq) and substituted hydrazide (1 eq) in dry ethyl acetate (5-10mL) were added dropwise T3P (3 eq, 50% solution in EtOAc) and triethylamine (5 eq). The reaction vessel was sealed under argon atmosphere and the mixture was heated under microwave conditions at 160°C for 20min to 30min. The completion of reaction was confirmed by TLC. The mixture was cooled to room temperature. The organic layer was washed twice with 1N HCl, once with H2O and once with brine. The organic layer was dried under Na2SO4 and concentrated under reduced pressure. The crude product was purified by silica gel flash chromatography (cyclohexan/EtOAc or DCM/Methanol) to afford the desired 1,3,4-oxadiazole derivative.; 4.1.2.22 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3,5-dichlorophenyl)-1,3,4-oxadiazole 27 1H RMN (DMSO-d6, 400 MHz): δ = 8.02 (d, J = 1.9 Hz, 2H), 7.90 (d, J = 16.1 Hz, 1H), 7.87 (t, J = 1.9 Hz, 1H), 7.36 (d, J = 3.9 Hz, 1H), 7.26 (d, J = 3.9 Hz, 1H), 6.99 (d, J = 16.1 Hz, 1H); 13C NMR (DMSO-d6, 101 MHz): δ = 164.72, 161.69, 141.81, 135.75, 132.48, 132.43, 131.94, 131.81, 126.98, 125.56, 115.62, 109.10; LC/MS (ESI): 400.71 [M+H] + and isotopic peaks: 402.70, 404.68; purity = 98%; HRMS (TOF, ESI+) cald for C14H8N2OSCl2Br (M + H)+ 400.8918, found 400.8921; yellow powder. Yield = 55%.
  • 7
  • [ 1593-08-4 ]
  • [ 62899-78-9 ]
  • 3,5-dichloro-N'-((quinoxalin-2-yl)methylene)benzohydrazide [ No CAS ]
  • 8
  • [ 80194-68-9 ]
  • [ 62899-78-9 ]
  • 2-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)-5-(3,5-dichlorophenyl)-1,3,4-oxadiazole [ No CAS ]
  • 9
  • [ 35272-15-2 ]
  • [ 62899-78-9 ]
  • N′-(3,5-dichlorobenzoyl)-2-methylthiazole-4-carbohydrazide [ No CAS ]
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