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[ CAS No. 1560-54-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1560-54-9
Chemical Structure| 1560-54-9
Structure of 1560-54-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1560-54-9 ]

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Product Details of [ 1560-54-9 ]

CAS No. :1560-54-9 MDL No. :MFCD00011808
Formula : C21H20BrP Boiling Point : No data available
Linear Structure Formula :- InChI Key :FWYKRJUVEOBFGH-UHFFFAOYSA-M
M.W : 383.26 Pubchem ID :197740
Synonyms :

Calculated chemistry of [ 1560-54-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.05
Num. rotatable bonds : 5
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 109.08
TPSA : 13.59 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.21
Log Po/w (XLOGP3) : 5.01
Log Po/w (WLOGP) : 1.17
Log Po/w (MLOGP) : 6.1
Log Po/w (SILICOS-IT) : 5.47
Consensus Log Po/w : 3.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.62
Solubility : 0.000916 mg/ml ; 0.00000239 mol/l
Class : Moderately soluble
Log S (Ali) : -5.04
Solubility : 0.00353 mg/ml ; 0.00000922 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.38
Solubility : 0.00000159 mg/ml ; 0.0000000041 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.56

Safety of [ 1560-54-9 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1560-54-9 ]

* 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 [ 1560-54-9 ]

[ 1560-54-9 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 441-38-3 ]
  • [ 1560-54-9 ]
  • [ 34288-44-3 ]
  • N-hydroxy-1-([5',6']benzopyran-1'-ylidene)isoquinoline [ No CAS ]
  • 2
  • [ 1560-54-9 ]
  • 6-azido-2,4(1H,3H)pyrimidinedione [ No CAS ]
  • [ 873-83-6 ]
  • [ 65996-50-1 ]
  • 3
  • [ 1001-26-9 ]
  • [ 1560-54-9 ]
  • C31H36O6P(1+)*Br(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With boron trifluoride diethyl etherate; at 60℃; for 4h;Inert atmosphere; With 158.5 g (1.1 mol) of 3-ethoxy instead of ethyl acrylate in Example 1, 209 g of 3,3-ethoxypropionate embodiment, with the remaining Example 1, to give the product 217.1 g, purity 99.2percent (HPLC), yield 81.3percent. Was added 209 g (1.1 mol) of 3,3-ethoxypropionate, 6.0 g (0.035 mole) of 40percent solution of boron trifluoride etherate, nitrogen gas, 3 changes, warmed to 60 ° C for 4 hours (recovery ether).
  • 4
  • [ 50670-58-1 ]
  • [ 1560-54-9 ]
  • C16H13Br [ No CAS ]
  • C16H13Br [ No CAS ]
  • 5
  • [ 55589-47-4 ]
  • [ 1560-54-9 ]
  • 2-(buta-1,3-dien-1-yl)-3-methylpyridine [ No CAS ]
  • 6
  • [ 1560-54-9 ]
  • [ 5780-66-5 ]
  • 2-(buta-1,3-dien-1-yl)pyrazine [ No CAS ]
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