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[ CAS No. 175361-81-6 ] {[proInfo.proName]}

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Chemical Structure| 175361-81-6
Chemical Structure| 175361-81-6
Structure of 175361-81-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 175361-81-6 ]

CAS No. :175361-81-6 MDL No. :MFCD09800563
Formula : C16H26B2O4S Boiling Point : -
Linear Structure Formula :- InChI Key :AOJXAKMKFDBHHT-UHFFFAOYSA-N
M.W : 336.06 Pubchem ID :23058061
Synonyms :

Calculated chemistry of [ 175361-81-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.75
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 97.27
TPSA : 65.16 ?2

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.65
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 1.1
Log Po/w (SILICOS-IT) : 2.47
Consensus Log Po/w : 1.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.25
Solubility : 0.0188 mg/ml ; 0.000056 mol/l
Class : Moderately soluble
Log S (Ali) : -4.71
Solubility : 0.0066 mg/ml ; 0.0000196 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.83
Solubility : 0.00493 mg/ml ; 0.0000147 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.98

Safety of [ 175361-81-6 ]

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 [ 175361-81-6 ]

* 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 [ 175361-81-6 ]

[ 175361-81-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 188290-36-0 ]
  • [ 25015-63-8 ]
  • [ 193978-23-3 ]
  • [ 214360-70-0 ]
  • [ 175361-81-6 ]
YieldReaction ConditionsOperation in experiment
3%Spectr.; 1%Spectr.; 7%Spectr. With Fe(1,2-bis(dimethylphosphino)ethane)2Cl2; sodium 2-ethylhexanoic acid; In tetrahydrofuran; at 60℃; for 48h;Inert atmosphere; Schlenk technique; Irradiation; Glovebox; General procedure: In an argon-filled glovebox, dmpe2FeCl2 1 (8.6 mg, 0.02 mmol), sodium 2-ethylhexanoate (6.6 mg,0.04 mmol), HBpin (87 L, 0.6 mmol), substrate (0.5 mmol), and THF (1 mL) were added to a 1.7 mL sample vial and shaken to ensure full dissolution. The vial was placed under blue light radiation for 48 h and then allowed to cool to room temperature. Yields determined by 1H-NMR spectroscopy ofthe crude reaction mixtures using 1,3,5-trimethoxybenzene as an internal standard [0.5 mL; standard solution = 1,3,5-trimethoxybenzene (0.336 g, 2.0 mmol) in diethyl ether (10 mL)]. Product ratios were determined by 1H-NMR spectroscopy of the crude reaction mixtures.
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