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[ CAS No. 103-93-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 103-93-5
Chemical Structure| 103-93-5
Chemical Structure| 103-93-5
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Product Details of [ 103-93-5 ]

CAS No. :103-93-5 MDL No. :MFCD00026440
Formula : C11H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UPPSFGGDKACIKP-UHFFFAOYSA-N
M.W : 178.23 Pubchem ID :7685
Synonyms :

Calculated chemistry of [ 103-93-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.52
TPSA : 26.3 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) : -5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.58
Log Po/w (XLOGP3) : 3.15
Log Po/w (WLOGP) : 2.56
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 2.71
Consensus Log Po/w : 2.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.07
Solubility : 0.151 mg/ml ; 0.000845 mol/l
Class : Soluble
Log S (Ali) : -3.37
Solubility : 0.0756 mg/ml ; 0.000424 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.29
Solubility : 0.0906 mg/ml ; 0.000508 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 103-93-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 103-93-5 ]

* 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 [ 103-93-5 ]

[ 103-93-5 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 103-93-5 ]
  • [ 64207-03-0 ]
YieldReaction ConditionsOperation in experiment
With aluminium trichloride at 140 - 150℃;
With aluminum (III) chloride In chlorobenzene at 80℃;
  • 2
  • [ 106-44-5 ]
  • [ 79-31-2 ]
  • [ 103-93-5 ]
YieldReaction ConditionsOperation in experiment
15.8% With Porcine Pancreas Lipase at 50 - 60℃; for 48h;
  • 3
  • [ 106-44-5 ]
  • [ 97-72-3 ]
  • [ 103-93-5 ]
YieldReaction ConditionsOperation in experiment
93% With C7H10N2*C8HF15O2 at 25℃; for 17h; neat (no solvent);
  • 4
  • [ 106-44-5 ]
  • [ 79-30-1 ]
  • [ 103-93-5 ]
YieldReaction ConditionsOperation in experiment
at 100℃;
  • 5
  • [ 103-93-5 ]
  • [ 17459-72-2 ]
YieldReaction ConditionsOperation in experiment
72% With cerium(III) chloride; 1,1,1-trichloroethanol; oxygen In acetonitrile at 60℃; Irradiation;
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