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[ CAS No. 16712-64-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 16712-64-4
Chemical Structure| 16712-64-4
Structure of 16712-64-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16712-64-4 ]

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Product Details of [ 16712-64-4 ]

CAS No. :16712-64-4 MDL No. :MFCD00060070
Formula : C11H8O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :KAUQJMHLAFIZDU-UHFFFAOYSA-N
M.W : 188.18 Pubchem ID :85557
Synonyms :

Calculated chemistry of [ 16712-64-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.93
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 : No
Log Kp (skin permeation) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 1.78
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 1.84
Consensus Log Po/w : 1.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.59
Solubility : 0.483 mg/ml ; 0.00257 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.466 mg/ml ; 0.00247 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.87
Solubility : 0.252 mg/ml ; 0.00134 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 16712-64-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 16712-64-4 ]

* 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 [ 16712-64-4 ]

[ 16712-64-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 95-71-6 ]
  • [ 16712-64-4 ]
  • [ 83883-26-5 ]
  • C50H50O12 [ No CAS ]
  • C50H50O12 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In a reaction vessel equipped with a Dean-Stark apparatus and a condenser, 10.0 g of the compound represented by the formula (C-4-1)15.2 g of the compound represented by the formula (C-4-2), 0.8 g of phosphoric acid,150 mL of mesitylene was added,And heated under reflux for 20 hours while removing water.After cooling, the solid was filtered and dispersed and washed with water. And dried to obtain 21.8 g of a compound represented by the formula (C-4). Under a nitrogen atmosphere,2.0 g of the compound represented by the formula (C-4) produced in Example 1-7,4.0 g of the compound represented by formula (D-2-1)0.1 g of 4-dimethylaminopyridine,40 mL of dichloromethane was added.2.1 g of diisopropylcarbodiimide was added dropwise while cooling with ice, and the mixture was stirred at room temperature for 10 hours.The precipitate was removed by filtration, and the filtrate was washed successively with 1percent hydrochloric acid, water and brine.After recrystallization (dichloromethane / methanol), purification was carried out by column chromatography (silica gel, dichloromethane) and recrystallization (dichloromethane / methanol) to obtain 4.6 g of the compound represented by the formula (D-2) .The obtained compound had a purity of 98.644percent (impurity content represented by formula (C-4) of 0.006percent, impurity content represented by formula (F1-2) and formula (F2-2) 0.120percent).
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