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[ CAS No. 528-90-5 ] {[proInfo.proName]}

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Chemical Structure| 528-90-5
Chemical Structure| 528-90-5
Structure of 528-90-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 528-90-5 ]

CAS No. :528-90-5 MDL No. :MFCD00075863
Formula : C10H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QENJZWZWAWWESF-UHFFFAOYSA-N
M.W : 164.20 Pubchem ID :10714
Synonyms :

Calculated chemistry of [ 528-90-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.3
TPSA : 37.3 ?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) : -5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 2.31
Log Po/w (MLOGP) : 2.55
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 2.36

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.76
Solubility : 0.284 mg/ml ; 0.00173 mol/l
Class : Soluble
Log S (Ali) : -2.97
Solubility : 0.176 mg/ml ; 0.00107 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.196 mg/ml ; 0.00119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.23

Safety of [ 528-90-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 528-90-5 ]

* 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 [ 528-90-5 ]

[ 528-90-5 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 528-90-5 ]
  • [ 6051-66-7 ]
  • [ 2790-09-2 ]
  • 2
  • [ 124-38-9 ]
  • [ 5469-19-2 ]
  • [ 528-90-5 ]
  • 3
  • [ 95-93-2 ]
  • [ 7697-37-2 ]
  • [ 6051-66-7 ]
  • [ 2790-09-2 ]
  • [ 528-90-5 ]
  • 4
  • [ 95-93-2 ]
  • [ 34240-10-3 ]
  • [ 6051-66-7 ]
  • [ 2790-09-2 ]
  • [ 528-90-5 ]
  • 5
  • [ 109-72-8 ]
  • [ 5469-19-2 ]
  • [ 528-90-5 ]
YieldReaction ConditionsOperation in experiment
With carbon dioxide; In tetrahydrofuran; i 2,4,5-Trimethylbenzoic acid n-Butyllithium (100 ml of a 2.5M solution in hexanes) was added to a solution of <strong>[5469-19-2]5-bromo-1,2,4-trimethylbenzene</strong> (50 g) in tetrahydrofuran (600 ml) at -70 C. After 1.5 hours the solution was warmed to -40 C. then cooled to -70 C. Carbon dioxide gas was bubbled through the solution for 10 minutes and the mixture was allowed to warm to room temperature. The solvent was evaporated and the residue partitioned between water and isohexane. The aqeous layer was acidified to pH 1 and extracted with dichloromethane. The organic solution was dried (MgSO4) and evaporated under reduced pressure. Yield 36.7 g. 1H NMR: delta (CDCl3) 7.85(s, 1H), 7.04(s, 1H), 2.59(s, 3H), 2.28(s, 3H), 2.27(s, 3H)
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