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[ CAS No. 155601-65-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 155601-65-3
Chemical Structure| 155601-65-3
Structure of 155601-65-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 155601-65-3 ]

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Product Details of [ 155601-65-3 ]

CAS No. :155601-65-3 MDL No. :MFCD08277633
Formula : C6H3F2NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZYCCUPSLEFLBNR-UHFFFAOYSA-N
M.W : 143.09 Pubchem ID :10701929
Synonyms :

Calculated chemistry of [ 155601-65-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.54
TPSA : 29.96 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 1.18
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : 0.66
Log Po/w (SILICOS-IT) : 2.35
Consensus Log Po/w : 1.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.85
Solubility : 2.03 mg/ml ; 0.0142 mol/l
Class : Very soluble
Log S (Ali) : -1.4
Solubility : 5.63 mg/ml ; 0.0394 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.51
Solubility : 0.445 mg/ml ; 0.00311 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 155601-65-3 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 155601-65-3 ]

* 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 [ 155601-65-3 ]

[ 155601-65-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 109-01-3 ]
  • [ 155601-65-3 ]
  • [ 155601-66-4 ]
YieldReaction ConditionsOperation in experiment
6.25 g (82%) With sodium hydroxide; In 1-methyl-pyrrolidin-2-one; Part (b) 2,6-Difluoropyridine-3-carboxaldehyde (4.89 g, 0.034 mole) was dissolved in 20 mL of N-methylpyrrolidone and chilled in an ice/water bath. N-methylpiperazine (3.5 g, 0.035 mole) was added dropwise and the reaction mixture was stirred for 15 minutes and then distributed between 5% NaOH and Et2 O. The organic phase was dried and concentrated to give 6.25 g (82%) of product. An analytical sample was obtained by recrystallization from pentane, mp 77-78 C. Analysis: Calculated for C11 H14 FN3 O: 59.18% C; 6.32% H; 18.82% N; Found: 58.97% C; 6.31% H; 18.95% N.
  • 2
  • [ 1513-65-1 ]
  • [ 67242-59-5 ]
  • [ 155601-65-3 ]
  • 3
  • [ 155601-65-3 ]
  • [ 171178-50-0 ]
  • 4
  • [ 1513-65-1 ]
  • [ 68-12-2 ]
  • [ 155601-65-3 ]
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