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[ CAS No. 6931-19-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6931-19-7
Chemical Structure| 6931-19-7
Structure of 6931-19-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6931-19-7 ]

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Product Details of [ 6931-19-7 ]

CAS No. :6931-19-7 MDL No. :MFCD02752664
Formula : C10H9NO Boiling Point : No data available
Linear Structure Formula :C6H3OCH3C3NH3 InChI Key :ZFVRPAOFSPXEIM-UHFFFAOYSA-N
M.W : 159.18 Pubchem ID :594377
Synonyms :

Calculated chemistry of [ 6931-19-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.24
TPSA : 22.12 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 1.81
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 2.46
Consensus Log Po/w : 2.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.52
Solubility : 0.483 mg/ml ; 0.00303 mol/l
Class : Soluble
Log S (Ali) : -1.89
Solubility : 2.03 mg/ml ; 0.0128 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.82
Solubility : 0.0243 mg/ml ; 0.000153 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 6931-19-7 ]

Signal Word:Warning Class:
Precautionary Statements:P280 UN#:
Hazard Statements:H302-H315 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6931-19-7 ]

* 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 [ 6931-19-7 ]

[ 6931-19-7 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 56619-93-3 ]
  • [ 1611-78-5 ]
  • [ 6931-19-7 ]
  • 2
  • [ 56619-93-3 ]
  • [ 927-63-9 ]
  • [ 6931-19-7 ]
  • 3
  • [ 333383-78-1 ]
  • [ 4964-76-5 ]
  • [ 6931-19-7 ]
  • 4
  • [ 333383-79-2 ]
  • [ 4964-76-5 ]
  • [ 6931-19-7 ]
  • 5
  • [ 56619-93-3 ]
  • [ 6931-19-7 ]
  • 6
  • [ 6931-19-7 ]
  • [ 160893-07-2 ]
YieldReaction ConditionsOperation in experiment
32% Example 1 2-Chloro-5-methoxyquinoline [0085] After 5-methoxyquinoline (104.3 mg, 0.655 mmol) was dissolved in dichloromethane (3 mL), meta-chloroperbenzoic acid (mCPBA; 195 mg, 1.13 mmol) was added thereto at 0 C., and the resulting mixture was stirred for 30 min. After the stirring for 30 min, the reaction temperature was increased from 0 C. to room temperature, followed by further stirring for 3 hr. The completion of the reaction was confirmed by TLC (EtOAc/MC/Hexane=1:2:4). When the reaction was completed, the reaction mixture was extracted with an aqueous solution of 4 N NaOH and dichloromethane, to thereby separate an organic layer. The organic layer was dried over anhydrous MgSO4 and filtered. The resulting filtrate was concentrated under reduced pressure, to thereby generate a white solid. The thus generated solid was dissolved in dichloromethane (2.5 mL) and added with phosphorous oxychloride (POCl3; 0.09 mL, 0.992 mmol). The resulting mixture was subjected to distillation under reflux at 60 C. for 3 hr. The completion of the reaction was confirmed by TLC (EtOAc/CHCl3/Hexane=1:2:10). When the reaction was completed, the reactant was cooled down to room temperature, followed by further cooling down with the gentle addition of ice. The pH of the resulting mixture was then adjusted to 10 by dropwise addition of an aqueous solution of 4 N NaOH. When the pH was adjusted to 10, the reaction mixture was extracted with distilled water and dichloromethane, to thereby separate an organic layer. The organic layer was dried over anhydrous MgSO4 and filtered. The resulting filtrate was concentrated under reduced pressure and purified by column chromatography (EtOAc/CHCl3/Hexane=1:2:10, R.f: 0.6), to thereby obtain 2-chloro-5-methoxyquinoline (40.1 mg, 32%) as a white solid. [0086] 1H NMR (CDCl3, 300 MHz) delta 4.01 (s, 3H), 6.88 (dd, J=7.2, 1.5 Hz, 1H), 7.35 (d, J=8.7 Hz, 1H), 7.59-7.67 (m, 2H), 8.51 (d, J=8.7 Hz, 1H)
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