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[ CAS No. 408492-24-0 ] {[proInfo.proName]}

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Chemical Structure| 408492-24-0
Chemical Structure| 408492-24-0
Structure of 408492-24-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 408492-24-0 ]

CAS No. :408492-24-0 MDL No. :MFCD12407207
Formula : C24H36B3F3O6 Boiling Point : -
Linear Structure Formula :- InChI Key :GPMPPJKUOMDMAS-UHFFFAOYSA-N
M.W : 509.97 Pubchem ID :20775192
Synonyms :

Calculated chemistry of [ 408492-24-0 ]

Physicochemical Properties

Num. heavy atoms : 36
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.75
Num. rotatable bonds : 3
Num. H-bond acceptors : 9.0
Num. H-bond donors : 0.0
Molar Refractivity : 135.74
TPSA : 55.38 Ų

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 : Yes
Log Kp (skin permeation) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 5.18
Log Po/w (WLOGP) : 4.26
Log Po/w (MLOGP) : 2.33
Log Po/w (SILICOS-IT) : 3.17
Consensus Log Po/w : 2.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.19
Solubility : 0.000329 mg/ml ; 0.000000645 mol/l
Class : Poorly soluble
Log S (Ali) : -6.09
Solubility : 0.000415 mg/ml ; 0.000000814 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.84
Solubility : 0.00000732 mg/ml ; 0.0000000144 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.67

Safety of [ 408492-24-0 ]

Signal Word:Warning Class:
Precautionary Statements:P301+P312-P302+P352-P301+P312-P302+P352 UN#:
Hazard Statements:H315-H319-H335-H302+H312+H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 408492-24-0 ]

* 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 [ 408492-24-0 ]

[ 408492-24-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 372-38-3 ]
  • [ 25015-63-8 ]
  • ((CH3)4C2O2B)2C6HF3 [ No CAS ]
  • [ 408492-24-0 ]
YieldReaction ConditionsOperation in experiment
In cyclohexane at 150℃; for 63h; 15 2,4,6-Trifluoroglucinol (15): The general process was applied to a solution of 1,3,5-trifluorobenzene (132 mg, 1.0 mmol) in 1.0 mL cyclohexane. The borylation step was carried out with HBPin (640 mg, 5 mmol), (Ind)Ir(COD) (12.5 mg, 0.03 mmol, 3 mol %) and dmpe (4.5 mg, 0.03 mmol, 3 mol %) at 150° C. for 63 hours. The borylation gives a 1:6 mixture of diborylated and triborylated products. After removal of solvent, the mixture was subjected to the oxidation using 9 mL acetone, 8.5 mL aqueous OXONE (17.4 g in 8.5 mL, 2.8 equiv.) at room temperature for 13 min. The crude material was subsequently dissolved in ether and passed through a plug of silica gel (pentane/ether 1:1.5). After evaporation of solvent, the crude product was washed with boiling CH2Cl2 and then sublimed at 130° C. under 0.1 mmHg, giving 88 mg 15 (49%) as a slightly yellow solid; mp 260° C. (decomposed). Rf 0.43 (pentane/ether 1:1.5). 1H NMR (300 MHz, acetone-d6): δ8.66 (brs, 3 H); 13C NMR (125 MHz, acetone-d6): δ137.3 (dt, J=230, 6 Hz) 131.9 (dt, J=14, 5 Hz); IR (KBr): 3324, 1510, 1400-1200 (br), 1132, 980 cm-1; LRMS: m/e 180 (M+), 151, 104; HRMS (EI): m/z 180.0030 [(M+); calcd for C6H3F3O3: 180.0034]. It appears that no other preparation of this compound has been reported.
  • 2
  • [ 372-38-3 ]
  • [ 73183-34-3 ]
  • [ 408492-24-0 ]
YieldReaction ConditionsOperation in experiment
86% With (1,5-cyclooctadiene)(methoxy)iridium(l) dimer; 4,4'-di-tert-butyl-2,2'-bipyridine In tetrahydrofuran for 10h; Inert atmosphere; Reflux;
Same Skeleton Products
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