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[ CAS No. 2210-24-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2210-24-4
Chemical Structure| 2210-24-4
Structure of 2210-24-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2210-24-4 ]

CAS No. :2210-24-4 MDL No. :MFCD00080617
Formula : C9H9NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :BPCNEKWROYSOLT-UHFFFAOYSA-N
M.W : 147.17 Pubchem ID :221792
Synonyms :

Calculated chemistry of [ 2210-24-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.09
TPSA : 29.1 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 1.62
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 1.7
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.06
Solubility : 1.28 mg/ml ; 0.0087 mol/l
Class : Soluble
Log S (Ali) : -1.98
Solubility : 1.55 mg/ml ; 0.0105 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.82
Solubility : 0.222 mg/ml ; 0.00151 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.13

Safety of [ 2210-24-4 ]

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

Application In Synthesis of [ 2210-24-4 ]

* 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 [ 2210-24-4 ]

[ 2210-24-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 2210-24-4 ]
  • [ 103962-05-6 ]
  • C16H14F3NO2Se [ No CAS ]
YieldReaction ConditionsOperation in experiment
76.4% Magnesium bar (5eq., 1.0mmol, 24mg), selenium powder (5eq., 1.0mmol, 79mg), <strong>[103962-05-6]1-iodo-4-(trifluoromethoxy)benzene</strong> (7.5eq., 1.5mmol, 267uL) were added Put it into a stainless steel jar (10 mL), the diameter of the ball milling medium is 10 mm, add 1 ml of THF, tighten the stainless steel jar, and place it on a ball mill for grinding (Retsch MM 400, 60 min, 30 Hz); After grinding for 60 minutes, the stainless steel jar was opened in the air, N-phenylacrylamide (1 eq., 0.2 mmol, 29.4 mg) was added, the stainless steel jar was tightened, and the jar was placed on a ball mill for grinding (Retsch MM 400, 15 min, 5 Hz) , After grinding, the mixture was eluted from the silica gel with EA, the solvent was evaporated under reduced pressure, and 59.3 mg of pure product was obtained by flash column chromatography (SiO2, petroleum ether/ethyl acetate, 5:1-10:1). The rate was 76.4%. (method 1)
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