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[ CAS No. 4064-06-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4064-06-6
Chemical Structure| 4064-06-6
Structure of 4064-06-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4064-06-6 ]

CAS No. :4064-06-6 MDL No. :MFCD00063225
Formula : C12H20O6 Boiling Point : -
Linear Structure Formula :HOCH2CHCHOC(CH3)2OCHCHOC(CH3)2OCHO InChI Key :-
M.W : 260.28 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 4064-06-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 5.0
Molar Refractivity : 63.41
TPSA : 118.22 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.36
Log Po/w (XLOGP3) : 0.03
Log Po/w (WLOGP) : -0.74
Log Po/w (MLOGP) : -1.53
Log Po/w (SILICOS-IT) : 0.17
Consensus Log Po/w : -0.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.21
Solubility : 16.1 mg/ml ; 0.0619 mol/l
Class : Very soluble
Log S (Ali) : -2.06
Solubility : 2.24 mg/ml ; 0.00861 mol/l
Class : Soluble
Log S (SILICOS-IT) : 0.51
Solubility : 842.0 mg/ml ; 3.24 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.18

Safety of [ 4064-06-6 ]

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

Application In Synthesis of [ 4064-06-6 ]

* 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 [ 4064-06-6 ]

[ 4064-06-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 4064-06-6 ]
  • [ 500131-50-0 ]
  • [ 2021-97-8 ]
  • [ 134-62-3 ]
  • 2
  • [ 1835-65-0 ]
  • [ 4064-06-6 ]
  • tetrakis(1,2:3,4-di-O-isopropylidene-α-D-galactopyranos-6-yl)phthalonitrile [ No CAS ]
  • 3
  • [ 1835-65-0 ]
  • [ 4064-06-6 ]
  • 4-(1,2,3,4-di-O-isopropylidene-α-D-galactopyranos-6-yl)-3,5,6-trifluorophthalonitrile [ No CAS ]
  • C20H19F3N2O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N,N-dimethyl-formamide; at 0℃; for 12h;Inert atmosphere; 3,4,5,6-<strong>[1835-65-0]Tetrafluorophthalonitrile</strong> (4, 768.7 mg, 3.84 mmol) and potassium carbonate (531.0 mg, 3.84 mmol) were dissolved into dry DMF (5 mL) under nitrogen atmosphere. To this solution, 1,2,3,4-di-O-isopropylidene-alpha-D-galactopyranose (5, 1.00 g, 3.84 mmol) in DMF (5 mL) was slowly dropwised at 0 °C and stirred for 12 h. Water was added into the mixture and solids were filtered. The solids were purified by silica gel column chromatography (benzene:AcOEt = 98:2) to furnish 3a as white powder (588.2 mg, 35percent). The product 3a contained a trace amount of regioisomer 3b (3a:3b = 17:1, determined by 19F NMR). This was used for the next reaction without further purification. Major component: 1H NMR (CDCl3, 200 MHz) delta 5.38 (1 H, d, J 4.8 Hz), 4.65-4.59 (1 H, m), 4.58-4.54 (2 H, m), 4.33-4.23 (2 H, m), 4.14-4.09 (1 H, m) 1.50 (3 H, s), 1.42 (3 H, s), 1.32 (6 H, s); 19F NMR (CDCl3, 188 MHz) delta -118.7 (1F, dd, J 10.2 Hz, J 13.2 Hz), -127.6 (1F, dd, J 10.2 Hz, J 20.0 Hz), -132.8 (1F, dd, J 13.2 Hz, J 20.0 Hz); 13C NMR (CDCl3, 151 MHz) delta 154.7, 153.0, 151.0, 149.2, 148.5, 146.7, 142.7, 142.6, 142.5, 109.9, 109.3, 109.0, 96.0, 74.3, 70.7, 67.5, 25.9, 25.8, 24.8, 24.4; IR (KBr) nu 2989, 2933, 2245, 1620, 1583, 1504, 1486, 1541, 1403, 1386, 1309, 1290, 1255, 1215, 1165, 1110, 1092, 1067, 1011, 974, 925, 913, 884, 854, 796, 774, 696, 650, 632 cm-1; element. anal. Found: C, 54.55; H, 4.35; N, 6.36. Requires: C, 54.61; H, 4.53; N, 6.36percent; MS (EI) m/z 425 (M+-Me); minor component: 19F NMR (CDCl3, 188 MHz) delta -128.7 (1F, dd, J 8.6 Hz, J 19.7 Hz), -134.6 (1F, dd, J 8.5 Hz, J 19.7 Hz), -143.5 (1F, t, J 19.7 Hz).
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