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[ CAS No. 56341-38-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 56341-38-9
Chemical Structure| 56341-38-9
Chemical Structure| 56341-38-9
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Product Details of [ 56341-38-9 ]

CAS No. :56341-38-9 MDL No. :MFCD08457972
Formula : C9H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :BFCDUCCWAPLDJQ-UHFFFAOYSA-N
M.W :147.17 Pubchem ID :14956196
Synonyms :

Calculated chemistry of [ 56341-38-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.7
TPSA : 29.1 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) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 1.52
Log Po/w (WLOGP) : 0.92
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 2.33
Consensus Log Po/w : 1.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.11
Solubility : 1.13 mg/ml ; 0.0077 mol/l
Class : Soluble
Log S (Ali) : -1.74
Solubility : 2.68 mg/ml ; 0.0182 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.25
Solubility : 0.0818 mg/ml ; 0.000556 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 56341-38-9 ]

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 [ 56341-38-9 ]

* 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.

  • Upstream synthesis route of [ 56341-38-9 ]
  • Downstream synthetic route of [ 56341-38-9 ]

[ 56341-38-9 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 29640-90-2 ]
  • [ 56341-38-9 ]
YieldReaction ConditionsOperation in experiment
71%
Stage #1: With 1,10-Phenanthroline; platinum on carbon; hydrogen In ethanol at 20℃; Flow reactor; Green chemistry
Stage #2: With acetic acid In ethanol at 20℃; Green chemistry
General procedure: Ethanol (30 mL) wasadded to 2-nitrophenylacetic acid (300 mg, 1.66 mmol) and 1,10-phenanthroline (33 mg, 0.23 mmol) in a reaction flask. The resultant solutionwas pumped through the H-Cube Mini (5percent Pt/C, 20 C, flowrate 1.5 mL min1,H2 inlet pressure 610 bar) to near dryness. Then the reaction flask was rinsedwith ethanol (3 5 mL). The product eluant from the H-Cube was collected andconcentrated in vacuo to 1 mL, then diluted to 6 mL with ethanol. Glacialacetic acid (0.21 mL, 36.7 mmol) was added and the reaction mixture stirredovernight at room temperature. The reaction mixture was concentrated invacuo. The residue was dissolved in CH2Cl2 (10 mL) and washed with saturatedaqueous NaHCO3 (5 5 mL). The combined aqueous extracts were treated withconc. H2SO4 to pH 1 to precipitate the hydroxamic acid, which was filteredand washed with cold deionized water (10 mL).
Reference: [1] Tetrahedron Letters, 2017, vol. 58, # 6, p. 582 - 585
  • 2
  • [ 537-92-8 ]
  • [ 623-48-3 ]
  • [ 56341-38-9 ]
YieldReaction ConditionsOperation in experiment
83% at 120℃; for 24 h; Sealed tube; Inert atmosphere; Schlenk technique General procedure: A seal-tube (15 mL) initially fitted with a septum containing anilide 1 (0.5 mmol), Pd(OAc)2 (11.3 mg, 0.05 mmol, 10 molpercent), and AgOAc (83.5 mg, 0.5 mmol) was evacuated and purged with N2 three times. TFA (4.0 mL), and ethyl 2-iodoacetate (2a; 160 mg, 0.75 mmol) were added to the system and the reaction mixture was stirred at 120 °C for 24 h. The mixture was cooled to r.t. and filtered through a short Celite pad and washed with CH2Cl2 several times. The filtrate was concentrated under vacuum and purified on a silica gel column using hexane/EtOAc as eluent to give the corresponding pure oxindole product 3.
Reference: [1] Synthesis (Germany), 2016, vol. 48, # 12, p. 1872 - 1879
  • 3
  • [ 121989-34-2 ]
  • [ 56341-38-9 ]
Reference: [1] Journal of Organic Chemistry, 1989, vol. 54, # 14, p. 3394 - 3403
  • 4
  • [ 29640-90-2 ]
  • [ 56341-38-9 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 4511,4514
  • 5
  • [ 119114-52-2 ]
  • [ 56341-38-9 ]
Reference: [1] Journal of Organic Chemistry, 1989, vol. 54, # 14, p. 3394 - 3403
  • 6
  • [ 121990-12-3 ]
  • [ 56341-38-9 ]
Reference: [1] Journal of Organic Chemistry, 1989, vol. 54, # 14, p. 3394 - 3403
  • 7
  • [ 35675-44-6 ]
  • [ 56341-38-9 ]
Reference: [1] Journal of Organic Chemistry, 1989, vol. 54, # 14, p. 3394 - 3403
  • 8
  • [ 103264-29-5 ]
  • [ 56341-38-9 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 4511,4514
  • 9
  • [ 5326-34-1 ]
  • [ 56341-38-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 44, p. 10511 - 10515
[2] Patent: CN106631968, 2017, A,
  • 10
  • [ 108-44-1 ]
  • [ 56341-38-9 ]
Reference: [1] Synthesis (Germany), 2016, vol. 48, # 12, p. 1872 - 1879
  • 11
  • [ 56341-38-9 ]
  • [ 141-53-7 ]
  • [ 845655-53-0 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 4511,4514
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