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[ CAS No. 38861-78-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 38861-78-8
Chemical Structure| 38861-78-8
Structure of 38861-78-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 38861-78-8 ]

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Product Details of [ 38861-78-8 ]

CAS No. :38861-78-8 MDL No. :MFCD00027393
Formula : C12H16O Boiling Point : -
Linear Structure Formula :- InChI Key :KEAGRYYGYWZVPC-UHFFFAOYSA-N
M.W : 176.25 Pubchem ID :93214
Synonyms :

Calculated chemistry of [ 38861-78-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.02
TPSA : 17.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.53
Log Po/w (XLOGP3) : 3.33
Log Po/w (WLOGP) : 3.09
Log Po/w (MLOGP) : 2.97
Log Po/w (SILICOS-IT) : 3.54
Consensus Log Po/w : 3.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.17
Solubility : 0.118 mg/ml ; 0.00067 mol/l
Class : Soluble
Log S (Ali) : -3.37
Solubility : 0.076 mg/ml ; 0.000431 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.96
Solubility : 0.0194 mg/ml ; 0.00011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.03

Safety of [ 38861-78-8 ]

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

Application In Synthesis of [ 38861-78-8 ]

* 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 [ 38861-78-8 ]

[ 38861-78-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 40150-92-3 ]
  • [ 143-33-9 ]
  • [ 38861-78-8 ]
  • [ 51146-56-6 ]
  • [ 51146-57-7 ]
  • 2
  • [ 38861-78-8 ]
  • [ 51146-57-7 ]
  • 3
  • [ 38861-78-8 ]
  • [ 110677-45-7 ]
  • [ 1367364-56-4 ]
YieldReaction ConditionsOperation in experiment
66% With sodium hydroxide; In ethanol; dichloromethane; water; at 20℃; The 528mg (3mmol) 4- isobutyl acetophenone, 160mg (4mmol) sodium hydroxide was placed in 100mL single jarWas added 10 drops of water, 20 mL of ethanol and dissolved; the 813mg (3mmol) 4- (9- (9H- carbazolyl)) benzoateAldehyde was dissolved in 10mL of dichloromethane, ethanol and added dropwise to the mixture, stirred at room temperature overnight, filtered, ethanol, washed with petroleum ether, and dried to give a pale yellow solid (LJZ-5-13) 851mg, Yield = 66% .
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