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[ CAS No. 5400-79-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5400-79-3
Chemical Structure| 5400-79-3
Structure of 5400-79-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 5400-79-3 ]

CAS No. :5400-79-3 MDL No. :MFCD01320352
Formula : C8H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :VGJWAMLZUUGEQY-UHFFFAOYSA-N
M.W : 156.18 Pubchem ID :223136
Synonyms :

Calculated chemistry of [ 5400-79-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.94
TPSA : 43.37 Ų

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) : -7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 0.26
Log Po/w (WLOGP) : 0.92
Log Po/w (MLOGP) : 0.58
Log Po/w (SILICOS-IT) : 1.54
Consensus Log Po/w : 1.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.77
Solubility : 26.3 mg/ml ; 0.168 mol/l
Class : Very soluble
Log S (Ali) : -0.73
Solubility : 29.0 mg/ml ; 0.185 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.39
Solubility : 6.32 mg/ml ; 0.0405 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.38

Safety of [ 5400-79-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5400-79-3 ]

* 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 [ 5400-79-3 ]

[ 5400-79-3 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 64-17-5 ]
  • [ 98-78-2 ]
  • [ 5400-79-3 ]
YieldReaction ConditionsOperation in experiment
96% With thionyl chloride; at 15 - 20℃; General procedure: To a solution of 3-oxocyclohexane carboxylic acid (63.0g, 0.443mol) in ethanol (950mL), SOCl2 (38.8mL, 0.532mol) was added at 15C. The reaction mixture was stirred at rt overnight, and then evaporated under reduced pressure. The residue was dissolved in CHCl3 (500mL) and stirred with saturated aq NaHCO3 (200mL) for 30min. The layers were separated, and the aqueous layer was extracted with CHCl3 (2×50mL). The combined organic phases were dried over Na2SO4 and evaporated in vacuo. The residue was distilled under reduced pressure to give 23.
  • 2
  • [ 5400-79-3 ]
  • [ 98-78-2 ]
  • 3
  • [ 5400-79-3 ]
  • [ 72581-31-8 ]
  • [ 586-45-8 ]
  • 8
  • [ 5400-79-3 ]
  • 6-methoxy-<2>naphthyl magnesium iodide [ No CAS ]
  • 1-(6-methoxy-[2]naphthyl)-2-oxa-norbornan-3-one [ No CAS ]
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