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[ CAS No. 86-79-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 86-79-3
Chemical Structure| 86-79-3
Structure of 86-79-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 86-79-3 ]

Related Doc. of [ 86-79-3 ]

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Product Details of [ 86-79-3 ]

CAS No. :86-79-3 MDL No. :MFCD00004962
Formula : C12H9NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :GWPGDZPXOZATKL-UHFFFAOYSA-N
M.W : 183.21 Pubchem ID :93551
Synonyms :

Calculated chemistry of [ 86-79-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 57.83
TPSA : 36.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 3.03
Log Po/w (WLOGP) : 3.03
Log Po/w (MLOGP) : 2.17
Log Po/w (SILICOS-IT) : 3.09
Consensus Log Po/w : 2.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0491 mg/ml ; 0.000268 mol/l
Class : Soluble
Log S (Ali) : -3.45
Solubility : 0.0647 mg/ml ; 0.000353 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.38
Solubility : 0.00757 mg/ml ; 0.0000413 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 86-79-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 86-79-3 ]

* 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 [ 86-79-3 ]

[ 86-79-3 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 86-79-3 ]
  • [ 77-78-1 ]
  • [ 6933-49-9 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In water; at 110℃; for 4.75h; Example 1 l-(2-Methoxy-9H-carbazol-9-yl)-3,3-dimethylbutan-2-oneStep A. 2-Methoxy-9H-carbazole2-?ydroxycarbazole (4.83 g) was suspended in 100 mL water. A solution of 1.11 g NaOH in 100 mL water and 3.83 g dimethyl sulfate were added. The mixture was heated in 110 C oil bath for 2.5 hours. After cooling the reaction mixture was filtered. The collected solid was washed with 100 mL each of water and 0.25 M NaOH solution to give a solid. The filtrate and wash was extracted with 4x50 mL ether. This ether solution was combined with 250 mL ethyl acetate solution of the solid collected and washed with 0.2 N NaOH, water, and saturated brine to give a mixture of product and the starting material. This crude product was treated with 6 mL 5 N NaOH and 4.0 mL dimethyl sulfate in 300 mL water at 110 C for 45 minutes. Then, 12.0 mL 5 N NaOH was added and the resulting mixture stirred for 30 minutes. An additional 2.0 mL dimethyl sulfate was added and the resulting mixture heated for another hour. Repeat this sequence with 4.0 mL 5 N NaOH and 2.0 mL dimethyl sulfate. After cooling the reaction mixture, it was filtered to collect the solid product. It was washed with water and dried to give the crude product. It was purified on SGC using 30-55% EtOAc in hexanes to give the title compound as a yellow solid. 1HNMR (CD3OD, 500 MHz) ? 7.92 (d, 7.8 Hz, IH), 7.89 (d, 8.5 Hz, IH), 7.37 (d, 8.0 Hz, IH), 7.25-7.28 (m, IH), 7.08-7.11 (m, IH), 6.96 (d, 2.3 Hz, IH), 6.77 (dd, 2.3 & 8.7 Hz, IH), 3.87 (s, 3H). LC-MS: 3.31 min. (m/Z = 198.1).
  • 2
  • [ 86-79-3 ]
  • [ 3386-35-4 ]
  • [ 137280-05-8 ]
  • BSc4029 [ No CAS ]
  • 3
  • [ 86-79-3 ]
  • [ 616-38-6 ]
  • [ 6933-49-9 ]
  • 4
  • [ 86-79-3 ]
  • [ 77-78-1 ]
  • [ 6933-49-9 ]
  • [ 51846-67-4 ]
  • [ 39027-93-5 ]
  • 5
  • [ 86-79-3 ]
  • MeX [ No CAS ]
  • [ 6933-49-9 ]
  • 6
  • [ 86-79-3 ]
  • [ 74-88-4 ]
  • [ 6933-49-9 ]
YieldReaction ConditionsOperation in experiment
49% With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; Synthesis of 2-methoxy-9H-carbazole: MeI (1.25 mL, 20 mmol, 1.0 eq) was added to a mixture of 9H-carbazol-2-ol (3.66 g, 20 mmol, 1.0 eq) and K2CO3 (2.76 g, 20 mmol, 1.0 eq) in DMF (40 mL). The mixture was stirred at room temperature for 23 hours, then quenched by water. The precipitate was filtered off and washed with ethyl acetate, and the collected solid was dried in air to afford the desired product as a white solid 1.94 g in 49% yield. 1H NMR (CDCl3, 500 MHz): delta 3.91 (s, 3H), 6.86 (dd, J=8.0, 2.5 Hz, 1H), 6.92 (d, J=2.0 Hz, 1H), 7.21 (t, J=8.0 Hz, 1H), 7.34 (t, J=8.0 Hz, 1H), 7.35 (d, J=7.5 Hz, 1H), 7.93-7.98 (m, 3H).
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