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[ CAS No. 7498-57-9 ] {[proInfo.proName]}

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Chemical Structure| 7498-57-9
Chemical Structure| 7498-57-9
Structure of 7498-57-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 7498-57-9 ]

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Product Details of [ 7498-57-9 ]

CAS No. :7498-57-9 MDL No. :MFCD00004122
Formula : C12H9N Boiling Point : -
Linear Structure Formula :- InChI Key :LPCWDVLDJVZIHA-UHFFFAOYSA-N
M.W : 167.21 Pubchem ID :82008
Synonyms :

Calculated chemistry of [ 7498-57-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.08
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.47
TPSA : 23.79 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 2.75
Log Po/w (WLOGP) : 2.91
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 3.31
Consensus Log Po/w : 2.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.11
Solubility : 0.129 mg/ml ; 0.000772 mol/l
Class : Soluble
Log S (Ali) : -2.9
Solubility : 0.208 mg/ml ; 0.00125 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.56
Solubility : 0.00465 mg/ml ; 0.0000278 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 7498-57-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302+H312+H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 7498-57-9 ]

* 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 [ 7498-57-9 ]

[ 7498-57-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 26421-44-3 ]
  • [ 7498-57-9 ]
  • 3<i>c</i>-(2,5-dimethyl-[3]thienyl)-2-[2]naphthyl-acrylonitrile [ No CAS ]
  • 2
  • [ 7498-57-9 ]
  • [ 2243-82-5 ]
YieldReaction ConditionsOperation in experiment
90% With oxygen; ammonium chloride; copper(II) oxide; In 1,4-dioxane; N,N-dimethyl-formamide; at 80℃;Sealed tube; The reaction vessel was charged with 10 molpercent of CuO, the reaction tube was evacuated and filled with oxygen, and 0.2 mmol of 2-naphthaleneacetonitrile, 0.4 mmol of ammonium chloride, 1 ml of N, N-dimethylformamide and 1 ml of 1, 4-dioxane, the reaction vessel was sealed, reacted at 80 ° C,After the reaction was completed, it was washed with water, extracted with chloroform, dried and concentrated by evaporation under reduced pressure to remove the solvent. The crude product was separated by column chromatography to give the desired product in a yield of 90percent.
  • 3
  • [ 700-06-1 ]
  • [ 7498-57-9 ]
  • 3-(1H-indol-3-yl)-2-(naphthalen-2-yl)propanenitrile [ No CAS ]
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