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[ CAS No. 20440-95-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 20440-95-3
Chemical Structure| 20440-95-3
Structure of 20440-95-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 20440-95-3 ]

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Product Details of [ 20440-95-3 ]

CAS No. :20440-95-3 MDL No. :MFCD00145004
Formula : C20H19N Boiling Point : No data available
Linear Structure Formula :- InChI Key :YWKKLBATUCJUHI-UHFFFAOYSA-N
M.W : 273.37 Pubchem ID :88539
Synonyms :

Calculated chemistry of [ 20440-95-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.1
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 91.06
TPSA : 3.24 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.74
Log Po/w (XLOGP3) : 6.47
Log Po/w (WLOGP) : 5.77
Log Po/w (MLOGP) : 5.36
Log Po/w (SILICOS-IT) : 4.75
Consensus Log Po/w : 5.22

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.05
Solubility : 0.000245 mg/ml ; 0.000000897 mol/l
Class : Poorly soluble
Log S (Ali) : -6.33
Solubility : 0.000127 mg/ml ; 0.000000464 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.54
Solubility : 0.00000787 mg/ml ; 0.0000000288 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 20440-95-3 ]

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

Application In Synthesis of [ 20440-95-3 ]

* 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 [ 20440-95-3 ]

[ 20440-95-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 20440-95-3 ]
  • [ 68-12-2 ]
  • [ 42906-19-4 ]
YieldReaction ConditionsOperation in experiment
31.5% With trichlorophosphate; at 25 - 130℃; for 6h; N,N-dimethylformamide (2.74 g, 37.5 mmol) was added dropwise to the mixture of TPA (2.27 g, 18.8 mmol) and phosphorous oxychloride (POCl3) (5.65 g, 22.5 mmol) at 25 °C. The reaction mixture was stirred and heated at 130 °C for 6 h. After cooling down to room temperature, the reaction mixture was poured into 50 mL cold water and extracted with chloroform (3 x 15 mL). The combined organic layer was dried with anhydrous MgSO4, filtered. The purified compound R2-CHO was obtained by recrystallizing from diluted ethanol. Yield: 1.75 g (31.5percent). Melting point: 96.3-97.5 °C. ESI-MS (m/z, [M + H]+)=302.4.
  • 2
  • [ 20440-95-3 ]
  • [ 42906-19-4 ]
YieldReaction ConditionsOperation in experiment
95% With trichlorophosphate; In N,N-dimethyl-formamide; 4-(Dip-tolylamino)benzaldehyde (H)N,N-dimethylformamide (6.0 ml) was charged in a two-necked bottle.The bottle was deoxygenated and purged with nitrogen, and added POCl3 (0.86 mL, 5.27 mmole) in an ice bath, and then stirred for 30 mins.Compound G was in DMF (6.0 ml) was added stepwise.The reaction was heated to 70° C., and stirred for 6 hours.The resulting was distilled to remove solvent under reduced pressure and the residue was purified by column chromatography (hexanes/CH2Cl2=6/1) to afford H (1.26 g, 95percent) as yellow solid.1H NMR (400 MHz, CDCl3): delta 9.75 (s, 1H), 7.62 (d, J=8.8 Hz, 2H), 7.13 (d, J=8.0 Hz, 4H), 7.05 (d, J=8.0 Hz, 4H), 6.92 (d, J=8.8 Hz, 2H), 2.33 (s, 6H).13C NMR (100 MHz, CDCl3): delta 190.4, 153.7, 143.5, 135.0, 131.3, 130.3, 128.3, 126.4, 118.2, 21.0.HRMS (m/z): [M+] calcd. for C21H19NO, 301.1467.Found, 301.1471.
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