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[ CAS No. 1772-01-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1772-01-6
Chemical Structure| 1772-01-6
Structure of 1772-01-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1772-01-6 ]

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Product Details of [ 1772-01-6 ]

CAS No. :1772-01-6 MDL No. :MFCD00085159
Formula : C6H7N3O Boiling Point : No data available
Linear Structure Formula :NC5H4C(NH2)NOH InChI Key :-
M.W : 137.14 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1772-01-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 36.32
TPSA : 69.0 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.91
Log Po/w (XLOGP3) : 0.06
Log Po/w (WLOGP) : 0.39
Log Po/w (MLOGP) : -0.06
Log Po/w (SILICOS-IT) : 0.1
Consensus Log Po/w : 0.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.04
Solubility : 12.5 mg/ml ; 0.0912 mol/l
Class : Very soluble
Log S (Ali) : -1.06
Solubility : 11.9 mg/ml ; 0.0866 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.56
Solubility : 3.73 mg/ml ; 0.0272 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 1772-01-6 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1772-01-6 ]

* 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 [ 1772-01-6 ]

[ 1772-01-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1772-01-6 ]
  • [ 15855-06-8 ]
  • [ 79-37-8 ]
  • [ 856570-71-3 ]
YieldReaction ConditionsOperation in experiment
1.63 g (60%) With triethylamine; In N-methyl-acetamide; dichloromethane; N,N-dimethyl-formamide; 5-(3-Chloro-5-methoxy-pyrid-4-yl)-3-(2-pyridyl)-1,2,4-oxadiazole A mixture of <strong>[15855-06-8]2-chloro-6-methoxyisonicotinic acid</strong> (1.87 g, 10 mmol) in dichloromethane (15 mL) was treated with 2M oxalyl chloride (15 ml, 30 mmol, dichloromethane) and 3 drops of N,N-dimethylformamide. The mixture was stirred 2 hours at room temperature. The solvent and excess reagent were removed in vacuo. The residue was treated with 2-pyridylamidoxime (1.37 g, 10 mmol) and triethylamine (3.03 g, 30 mmol) in dichloromethane (15 mL). The mixture was then heated in dimethylformamide (10 mL) for 1 hours at 120 C. Standard work up, afforded 1.63 g (60%) of 3-(2-pyridyl)-5-(3-chloro-5-methoxy-pyrid-4-yl)-1,2,4-oxadiazole.
  • 2
  • [ 1772-01-6 ]
  • [ 171243-30-4 ]
  • 3-(pyridin-2-yl)-5-(3-cyano-5-trifluoromethylphenyl)-1,2,4-oxadiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
In dichloromethane; ethyl acetate; N,N-dimethyl-formamide; 3-(2-Pyridyl)-5-(3-cyano-5-trifluoromethylphenyl)-1,2,4-oxadiazole 3-Fluoro-5-trifluoromethylbenzoyl chloride (0.11 mL, 0.73 mmol) was added in a dropwise manner to a solution of pyridylamidoxime (99.3 mg, 0.73 mmol) in dichloromethane (10 mL) under argon. The reaction mixture was stirred at room temperature for 10 minutes and the solvent was removed in vacuo. DMF (4 ml) was added to the oily residue and the resulting solution was stirred at 120 C. for 16 h under argon. After the reaction mixture was cooled to room temperature, the solvent was removed in vacuo. Flash chromatography on silica gel (15%-20% ethyl acetate in hexanes) yielded 150 mg (66.9%, GC/MS product RT 7.59 min, 98% purity) of 3-(2-pyridyl)-5-(3-cyano-5-trifluoromethylphenyl)-1,2,4-oxadiazole. 1H-NMR (CDCl3), δ (ppm): 8.86 (d, 1H), 8.40 (s, 1H), 8.24 (d, 1H), 8.18 (d, 1H), 7.90 (dt, 1H), 7.59 (d, 1H), 7.49 (m, 1H).
  • 3
  • [ 1772-01-6 ]
  • [ 22651-87-2 ]
  • [ 404849-00-9 ]
YieldReaction ConditionsOperation in experiment
95% In neat (no solvent); at 80℃; for 0.0833333h;Green chemistry; A mixture of compound 3b (1.47 mmol), <strong>[22651-87-2]cyclohexanecarboxylic acid anhydride</strong> (1.77 mmol) and HClO4-SiO2 (5 mol %) was stirred at 80 C for 5 min. After completion of the reaction as indicated by TLC, the mixture was cooled to room temperature, diluted with dichloromethane (5 mL) and the catalyst was allowed to settle down. Then the reaction mixture was filtered, washed with dichloromethane (5 mL), and the combined organic layers were washed with saturated aq. NaHCO3 and water. The obtained organic layer was dried over anhy. Na2SO4 and concentrated under reduced pressure to get crude compound. The crude was then purified by column chromatography on silica gel using hexane/EtOAc (7:3) as eluents to get pure compound 5j.
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