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[ CAS No. 269409-99-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 269409-99-6
Chemical Structure| 269409-99-6
Structure of 269409-99-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 269409-99-6 ]

CAS No. :269409-99-6 MDL No. :MFCD03453660
Formula : C15H21BO4 Boiling Point : -
Linear Structure Formula :(C6H4)C(O)O(C2H5)(C2BO2)(CH3)4 InChI Key :RFBZWPFBCXBBJS-UHFFFAOYSA-N
M.W : 276.14 Pubchem ID :2773962
Synonyms :

Calculated chemistry of [ 269409-99-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.53
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 79.0
TPSA : 44.76 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.13
Log Po/w (WLOGP) : 2.16
Log Po/w (MLOGP) : 1.79
Log Po/w (SILICOS-IT) : 2.16
Consensus Log Po/w : 1.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.48
Solubility : 0.091 mg/ml ; 0.00033 mol/l
Class : Soluble
Log S (Ali) : -3.74
Solubility : 0.0503 mg/ml ; 0.000182 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.48
Solubility : 0.00923 mg/ml ; 0.0000334 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.21

Safety of [ 269409-99-6 ]

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 [ 269409-99-6 ]

* 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 [ 269409-99-6 ]

[ 269409-99-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 269409-99-6 ]
  • [ 791626-58-9 ]
  • [ 1309365-78-3 ]
YieldReaction ConditionsOperation in experiment
With potassium acetate;bis[di-t-butyl(p-dimethylaminophenyl)phosphino]palladium (II) Dichloride; In ethanol; water; at 85℃; for 8h;microwave irradiation; Step 1; To a microwave reaction vessel was added ethyl-2-(4,4,5,5-tetramethyl-l,3,2- dioxaborolan-2-yl)benzoate (3.7 g, 13 mmol), <strong>[791626-58-9]6-bromoquinolin-2-amine</strong> (2.0 g, 9.0 mmol), PdCl2(PPh(t-Bu)2)2 (0.084 g, 0.13 mmol), potassium acetate (1.8 g, 18 mmol), EtOH (9.9 ml, 170 mmol) and water (2.4 ml, 134 mmol). The reaction mixture was heated at 85 C for 8 h, and was then partitioned between EtOAc and water. The organic layer was washed with water and brine and allowed to stand for 72 h. The supernatant was decanted from the resulting precipitate and the precipitate was dried in vacuo to give ethyl 2-(2-aminoquinolin-6-yl)benzoate.
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