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[ CAS No. 4316-51-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4316-51-2
Chemical Structure| 4316-51-2
Structure of 4316-51-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4316-51-2 ]

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Product Details of [ 4316-51-2 ]

CAS No. :4316-51-2 MDL No. :MFCD03929020
Formula : C19H17NO Boiling Point : -
Linear Structure Formula :- InChI Key :KIGTXAWIOISJOG-UHFFFAOYSA-N
M.W : 275.34 Pubchem ID :9882037
Synonyms :

Calculated chemistry of [ 4316-51-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.05
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 87.62
TPSA : 12.47 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.48
Log Po/w (XLOGP3) : 5.71
Log Po/w (WLOGP) : 5.17
Log Po/w (MLOGP) : 4.47
Log Po/w (SILICOS-IT) : 3.76
Consensus Log Po/w : 4.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.51
Solubility : 0.000842 mg/ml ; 0.00000306 mol/l
Class : Moderately soluble
Log S (Ali) : -5.74
Solubility : 0.000503 mg/ml ; 0.00000183 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.89
Solubility : 0.0000351 mg/ml ; 0.000000128 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 4316-51-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H317-H319-H335-H413 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4316-51-2 ]

* 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 [ 4316-51-2 ]

[ 4316-51-2 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 696-62-8 ]
  • [ 122-39-4 ]
  • [ 4316-51-2 ]
YieldReaction ConditionsOperation in experiment
83% With caesium carbonate;palladium diacetate; P(i-BuNCH2)3CMe; In toluene; at 100℃; for 15 - 20h;Product distribution / selectivity; Pd(OAc)2/2-Catalyzed Amination of Aryl Iodides (Table 6). General Procedure: An oven-dried Schlenk flask equipped with a magnetic stirring bar was charged with Pd(OAc)2 (x mol %, see Table 6) and NaO-t-Bu (1.5 mmol) or Cs2CO3 (1.5 mmol). Amine (1.2 mmol) and aryl iodide (1.0 mmol) were also added at this time if they were solids. The flask was capped with a rubber septum, evacuated and then flushed with argon. This cycle was repeated three times. Ligand 2 (2x mol %, see Table 6) was then added via syringe from a stock solution. Aryl iodide (if a liquid, 1.0 mmol), amine (if a liquid, 1.2 mmol) and toluene (3 mL) were then successively added by syringe. The reaction mixture was heated at a temperature indicated in Table 6 until the starting material had been completely consumed as judged by TLC (15-20 hours). The mixture was cooled to room temperature, adsorbed onto silica gel and then purified by column chromatography (hexanes/ethyl acetate as eluent).
  • 2
  • [ 696-62-8 ]
  • [ 90-30-2 ]
  • [ 4316-51-2 ]
  • 3
  • [ 1208-86-2 ]
  • [ 28899-97-0 ]
  • [ 4316-51-2 ]
  • 4
  • [ 28899-97-0 ]
  • [ 104-94-9 ]
  • [ 1208-86-2 ]
  • [ 4316-51-2 ]
  • 5
  • [ 104-94-9 ]
  • [ 1208-86-2 ]
  • [ 4316-51-2 ]
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Technical Information

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