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[ CAS No. 14648-57-8 ] {[proInfo.proName]}

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Chemical Structure| 14648-57-8
Chemical Structure| 14648-57-8
Structure of 14648-57-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 14648-57-8 ]

CAS No. :14648-57-8 MDL No. :MFCD01837553
Formula : C12H20O Boiling Point : -
Linear Structure Formula :- InChI Key :YUBKBLFRGDNIDR-UHFFFAOYSA-N
M.W : 180.29 Pubchem ID :4401951
Synonyms :

Calculated chemistry of [ 14648-57-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.66
TPSA : 20.23 ?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) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 2.64
Log Po/w (WLOGP) : 2.58
Log Po/w (MLOGP) : 3.02
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 2.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.55
Solubility : 0.502 mg/ml ; 0.00279 mol/l
Class : Soluble
Log S (Ali) : -2.72
Solubility : 0.347 mg/ml ; 0.00193 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.93
Solubility : 2.11 mg/ml ; 0.0117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.01

Safety of [ 14648-57-8 ]

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

Application In Synthesis of [ 14648-57-8 ]

* 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 [ 14648-57-8 ]

[ 14648-57-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 14648-57-8 ]
  • [ 652-34-6 ]
  • C19H20F4O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
2.31 parts of the salt represented by formula (I-1-a) and 20 parts of acetonitrile are mixed,The mixture was stirred at 23 C for 30 minutes.1.80 parts of carbonyldiimidazole was added to the obtained mixed solution,The mixture was stirred at 60 C for 2 hours.2.17 parts of the compound represented by the formula (I-27-b) was added to the obtained reaction solution, and the mixture was stirred at 60 C. for 2 hours and then cooled to 23 C. Chloroform (40 parts) and ion-exchanged water (20 parts) were added to the obtained reaction mixture, and the mixture was stirred at 23 C. for 30 minutes, then, separated, and the organic layer was taken out. 20 parts of ion-exchanged water was added to the obtained organic layer, the mixture was stirred at 23 C. for 30 minutes, and then liquid-separated to take out the organic layer. This water washing operation was repeated 5 times. The obtained organic layer was concentrated, and the concentrated mixture was applied to a column (silica gel 60N (spherical, neutral) 100-210 μm; manufactured by Kanto Chemical Co., Inc., developing solvent: n-heptane / ethyl acetate = 1/1). By fractionating, 2.18 parts of a compound represented by the formula (I-27-c) was obtained.
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