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[ CAS No. 3290-99-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3290-99-1
Chemical Structure| 3290-99-1
Structure of 3290-99-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3290-99-1 ]

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Product Details of [ 3290-99-1 ]

CAS No. :3290-99-1 MDL No. :MFCD00017073
Formula : C8H10N2O2 Boiling Point : -
Linear Structure Formula :H2NNHC(O)C6H4OCH3 InChI Key :REKQLYUAUXYJSZ-UHFFFAOYSA-N
M.W : 166.18 Pubchem ID :76792
Synonyms :

Calculated chemistry of [ 3290-99-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.83
TPSA : 64.35 ?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) : -7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 0.25
Log Po/w (WLOGP) : 0.3
Log Po/w (MLOGP) : 0.88
Log Po/w (SILICOS-IT) : 0.19
Consensus Log Po/w : 0.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.2
Solubility : 10.5 mg/ml ; 0.0631 mol/l
Class : Very soluble
Log S (Ali) : -1.16
Solubility : 11.4 mg/ml ; 0.0689 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.16
Solubility : 1.15 mg/ml ; 0.00695 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.08

Safety of [ 3290-99-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3290-99-1 ]

* 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 [ 3290-99-1 ]

[ 3290-99-1 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 92-55-7 ]
  • [ 3290-99-1 ]
  • 4-methoxy-N’-((5-nitrofuran-2-yl)methylene)benzohydrazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
96% With sulfuric acid; acetic acid; In methanol; water; for 1h;Reflux; General procedure: Compounds of series I were synthesized by refluxing <strong>[92-55-7]5-nitro-2-furaldehyde diacetate</strong> 98% (5 mmol) and benzhydrazides (3) (5 mmol) in water, sulphuric acid, acetic acid, and methanol (8:7:8:20 v/v) for 1 h. After cooling, the mixture was poured into cold water to precipitate the azomethine derivatives 20(see structural elucidation of the compounds of series I in Supplementary data, p. S2).
  • 2
  • [ 92-55-7 ]
  • [ 3290-99-1 ]
  • [ 1391119-94-0 ]
  • 3
  • [ 3290-99-1 ]
  • [ 13395-36-3 ]
  • C18H24N2O5 [ No CAS ]
  • C18H24N2O5 [ No CAS ]
  • 4
  • [ 3290-99-1 ]
  • [ 13395-36-3 ]
  • C18H25N3NiO5 [ No CAS ]
  • 5
  • [ 103854-64-4 ]
  • [ 3290-99-1 ]
  • C19H17N3O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In ethanol; at 80℃; for 3h; General procedure: 8-Methoxyquinoline-2-carbaldehyde (25, 0.534 mmol) was refluxedwith various substituted acylhydrazines (0.587 mmol, 1.1 eq) in ethanol(5-10 mL) to get acyl hydrazides of 8-hydroxyquinoline. After completionof reaction, quinoline acyl hydrazides were found as precipitateson cooling to -15 C. Precipitates were washed with coldethanol and dried under vacuum. These acyl hydrazides were used directlyfor one pot synthesis of 2,5-disubstituted-1,3,4-oxadiazole usingiodine/K2CO3 catalysed oxidative cyclization. To the acyl hydrazides(1.0 eq) in DMSO (5-10 mL), K2CO3 (3.0 eq) and iodine (1.2 eq) wereadded in sequence and refluxed at 110 C. After the completion, thereaction mixture was cooled and saturated solution of sodium thiosulfatewas added. The precipitates were collected and dried under highvacuum to get the respective compounds (33-50).
  • 6
  • [ 2631-77-8 ]
  • [ 3290-99-1 ]
  • 3,5-diiodosalicylaldehyde-4-methoxybenzoylhydrazone [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% In N,N-dimethyl-formamide; for 2h;Reflux; The aroylhydrazone H2DSMB was prepared by refluxingequimolar N,N-dimethylformamide solutions of 4-methoxybenzhydrazide(0.166 g, 1 mmol) and 3,5-diiodosalicyaldehyde(0.374 g, 1 mmol) for 2 h. The resulting solution was allowed toevaporate at room temperature. Single crystals suitable for X-rayanalysis were obtained within a period of 2-3 days. The productobtained was filtered and dried.Yield: 0.4332 g (83%) Color: Yellow. Anal. Calc. for C15H12I2N2O3(M.W.: 522.07 g mol1): C, 34.51; H, 2.32; N, 5.37. Found: C, 34.09;H, 1.96; N, 5.11%.
In methanol; for 2h;Heating; General procedure: Briefly, 4-substituted benzohydrazides (1 mmol) were treated with 2- or 4-hydroxy-3,5-diiodobenzaldehyde (for hydrazones 1 and 2, respectively; 1.1 mmol; 411.3 mg) in boiling methanol for 2 h. The hydrazide-hydrazones spontaneously precipitated were crystallized from MeOH if necessary.29
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