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[ CAS No. 340771-31-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 340771-31-5
Chemical Structure| 340771-31-5
Chemical Structure| 340771-31-5
Structure of 340771-31-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 340771-31-5 ]

CAS No. :340771-31-5 MDL No. :MFCD08703578
Formula : C9H8O2S Boiling Point : -
Linear Structure Formula :- InChI Key :LFIDRFMWWROMOU-UHFFFAOYSA-N
M.W : 180.22 Pubchem ID :22042612
Synonyms :

Calculated chemistry of [ 340771-31-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.47
TPSA : 42.52 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 1.41
Log Po/w (WLOGP) : 2.23
Log Po/w (MLOGP) : 2.08
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 1.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.15
Solubility : 1.28 mg/ml ; 0.00708 mol/l
Class : Soluble
Log S (Ali) : -1.91
Solubility : 2.23 mg/ml ; 0.0124 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.79
Solubility : 0.292 mg/ml ; 0.00162 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 340771-31-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 340771-31-5 ]

* 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.

  • Upstream synthesis route of [ 340771-31-5 ]
  • Downstream synthetic route of [ 340771-31-5 ]

[ 340771-31-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 113854-19-6 ]
  • [ 340771-31-5 ]
YieldReaction ConditionsOperation in experiment
72% With tetrabutyl ammonium fluoride In tetrahydrofuran for 0.0833333 h; To a solution of (4-methanesulfonyl-phenylethynyl)-thmethyl-silane (20.7 g , 82.0 mmol) in tetrahydrofuran (450 ml_) was added tetrabutylammonium fluoride hydrate (8.80 g, 27.3 mmol). An immediate color change from yellow to red was observed. After 5 minutes, the reaction was complete, and the solvent was removed in vacuo. Water was added, and the resulting mixture was then extracted three times with ethyl acetate. The combined organic layers were washed with water and brine, dried over magnesium sulfate, filtered, and concentrated. The residue was suspended in dichloromethane, and the insoluble material was filtered off. The filtrate was concentrated to give the crude product. Flash chromatography (RediSep.(R). Flash column, 230-400 mesh, 0-25percent ethyl acetate in hexane) afforded 1-ethynyl-4- methanesulfonyl-benzene (10.7 g, 72percent yield) as a yellow solid.
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 21, p. 10939 - 10954
[2] MedChemComm, 2018, vol. 9, # 3, p. 534 - 544
[3] Patent: WO2010/55005, 2010, A1, . Location in patent: Page/Page column 107
[4] Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals, 1992, vol. 217, p. 19 - 24
[5] ChemPlusChem, 2015, vol. 80, # 6, p. 938 - 943
[6] Green Chemistry, 2016, vol. 18, # 4, p. 932 - 936
  • 2
  • [ 56041-85-1 ]
  • [ 340771-31-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 16, p. 3972 - 3990
  • 3
  • [ 3466-32-8 ]
  • [ 340771-31-5 ]
Reference: [1] Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals, 1992, vol. 217, p. 19 - 24
[2] ChemPlusChem, 2015, vol. 80, # 6, p. 938 - 943
[3] Journal of Organic Chemistry, 2015, vol. 80, # 21, p. 10939 - 10954
[4] Green Chemistry, 2016, vol. 18, # 4, p. 932 - 936
[5] MedChemComm, 2018, vol. 9, # 3, p. 534 - 544
  • 4
  • [ 10297-73-1 ]
  • [ 340771-31-5 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 19, p. 5118 - 5121
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