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[ CAS No. 13494-10-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13494-10-5
Chemical Structure| 13494-10-5
Structure of 13494-10-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 13494-10-5 ]

CAS No. :13494-10-5 MDL No. :MFCD03424392
Formula : C8H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :HEJLFBLJYFSKCE-UHFFFAOYSA-N
M.W : 152.15 Pubchem ID :6429110
Synonyms :

Calculated chemistry of [ 13494-10-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.68
TPSA : 57.53 ?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 : Yes
Log Kp (skin permeation) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 1.56
Log Po/w (WLOGP) : 1.3
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : 1.19
Consensus Log Po/w : 1.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.1
Solubility : 1.2 mg/ml ; 0.00787 mol/l
Class : Soluble
Log S (Ali) : -2.38
Solubility : 0.637 mg/ml ; 0.00419 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.57
Solubility : 4.13 mg/ml ; 0.0272 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.04

Safety of [ 13494-10-5 ]

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 [ 13494-10-5 ]

* 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 [ 13494-10-5 ]

[ 13494-10-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 38480-94-3 ]
  • [ 13494-10-5 ]
YieldReaction ConditionsOperation in experiment
76% With boron tribromide; In methanol; dichloromethane; ethyl acetate; 18G 2',3'-Dihydroxyacetophenone A solution of <strong>[38480-94-3]2',3'-dimethoxyacetophenone</strong> (4.85 g, 26.9 mmol) in dichloromethane (100 ml) was added at -70° C. with a 1M boron tribromide solution in dichloromethane (68 ml). The mixture was left to cool, keeping stirring for 2.5 hours at room temperature, then added with methanol (70 ml), left under stirring for 1 h, thereafter evaporated to dryness. The residue was dissolved in ethyl acetate (250 ml), washed with 2percent NaHCO3 (1*30 ml), dried and the solvent was evaporated off, to obtain a crude which was purified by crystallization in methanol, thereby obtaining 3.10 g of the title compound as a yellow solid (76percent yield). 1 H N.M.R. (300 MHz, CDCl3) delta ppm: 2.61 (s, 3H); 7.05-6.77 (t, 1H); 7.02 (dd, 1H); 7.36 (dd, 1H).
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