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[ CAS No. 68014-21-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Inaccessible (Haz class 6.1), Domestic USD 80+
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Chemical Structure| 68014-21-1
Chemical Structure| 68014-21-1
Structure of 68014-21-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 68014-21-1 ]

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Product Citations

Product Details of [ 68014-21-1 ]

CAS No. :68014-21-1 MDL No. :MFCD00798174
Formula : C23H24NO2P Boiling Point : No data available
Linear Structure Formula :(C6H5)3PNCO2C(CH3)3 InChI Key :KNXPVXCUELYHDM-UHFFFAOYSA-N
M.W : 377.42 Pubchem ID :2756802
Synonyms :

Calculated chemistry of [ 68014-21-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.17
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 114.38
TPSA : 48.47 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 6.07
Log Po/w (WLOGP) : 5.1
Log Po/w (MLOGP) : 4.88
Log Po/w (SILICOS-IT) : 5.83
Consensus Log Po/w : 4.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.1
Solubility : 0.000299 mg/ml ; 0.000000792 mol/l
Class : Poorly soluble
Log S (Ali) : -6.87
Solubility : 0.0000512 mg/ml ; 0.000000136 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.43
Solubility : 0.00000139 mg/ml ; 0.0000000037 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.33

Safety of [ 68014-21-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P280-P301+P310+P330+P331-P303+P361+P353+P310-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501 UN#:1759
Hazard Statements:H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 68014-21-1 ]

* 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 [ 68014-21-1 ]

[ 68014-21-1 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 77395-10-9 ]
  • [ 68014-21-1 ]
  • [ 1373943-25-9 ]
  • 2
  • [ 667463-64-1 ]
  • [ 68014-21-1 ]
  • [ 1373943-21-5 ]
  • 3
  • [ 667463-64-1 ]
  • [ 68014-21-1 ]
  • tert-butyl 6-bromo-1-methyl-2,7'-dioxo-3'-phenyl-3',5',6',7'-tetrahydro-2'H-spiro[indoline-3,1'-pyrazolo[1,2-a][1,2,4]triazole]-2'-carboxylate [ No CAS ]
  • 4
  • [ 68014-21-1 ]
  • [ 521-73-3 ]
  • tert-butyl (1,3-dioxo-2,3-dihydroisoquinolin-4(1H)-ylidene)carbamate [ No CAS ]
  • 5
  • [ 41042-12-0 ]
  • [ 68014-21-1 ]
  • tert-butyl (2-oxo-1-propylindolin-3-ylidene)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% In 1,4-dioxane; for 24h;Reflux; General procedure: Ketimines was synthetized by methodology describe by Masuda1 and his coworkersusing various isatins and tert-butyl (triphenylphosphoranylidene)carbamateH2NHN OtBuON OtBuOPPhPh Ph2.PPh3AcOH/H2O1.NaNO2S8by aza-Witting reaction. In a 25 mL bottle flask was added isatin (4.0 mmol) and tertbutyl(triphenylphosphoranylidene) (4.2 mmol) in 1,4-dioxane anhydrous. To mixturewas stirred at reflux for 24 hours. The mixture was cooled to room temperature andthe solvent was evaporated under vacuum. The oil residue was purified by silica gelcolumn chromatography (Hex:AcOEt 95:5) to afford as a ketimines derived fromisatin nucleus furnished moderate to good yields (26-60%). tert-Butyl (2-Oxo-1-propylindolin-3-ylidene)carbamate (1a)Yellow solid; yield: 0.052 g (60%). IR (KBr): 2984, 1724, 1710, 1675, 1610, 1473, 1368, 1233, 1254, 1148,1096, 755, 462 cm-1.1H NMR (500 MHz, CDCl3): = 0.95-1.00 (t, J = 7.8 Hz, 3 H), 1.63 (s, 9H, t-C4H9), 1.65-1.78 (sext, J = 7.4 Hz, 2 H), 3.62-3.67 (t, J = 7.8 Hz, 2H), 6.83-6.86 (d, J = 9 Hz, 1 H, ArH), 7.05-7.10 (t, J = 7.8 Hz, 1 H, ArH),7.44-7.65 (m, 2 H, ArH).MW: 288.34 g/mol, C16H20N2O3.
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