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[ CAS No. 935-14-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 935-14-8
Chemical Structure| 935-14-8
Chemical Structure| 935-14-8
Structure of 935-14-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 935-14-8 ]

CAS No. :935-14-8 MDL No. :MFCD00078375
Formula : C10H6 Boiling Point : -
Linear Structure Formula :- InChI Key :MVLGANVFCMOJHR-UHFFFAOYSA-N
M.W : 126.15 Pubchem ID :120463
Synonyms :

Calculated chemistry of [ 935-14-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.31
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 2.41
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 4.3
Log Po/w (SILICOS-IT) : 3.11
Consensus Log Po/w : 2.81

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.58
Solubility : 0.328 mg/ml ; 0.0026 mol/l
Class : Soluble
Log S (Ali) : -2.05
Solubility : 1.12 mg/ml ; 0.00887 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.38 mg/ml ; 0.00301 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 935-14-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 935-14-8 ]

* 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 [ 935-14-8 ]
  • Downstream synthetic route of [ 935-14-8 ]

[ 935-14-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 935-14-8 ]
  • [ 3032-92-6 ]
YieldReaction ConditionsOperation in experiment
67% With silver(I) nitrite; trichloroisocyanuric acid In acetonitrile at 20℃; for 8 h; Sealed tube 4-ethynylphenylacetylene 63 mg (0.50 mmol), silver nitrite 154 mg (1 mmol), trichloroisocyanuric acid 232.4 mg (1 mmol)Add 10 mL of pressure-resistant sealed container in turn, and then add 5 mL of acetonitrile.The mixture was stirred at room temperature, and the reaction was checked by TLC. The reaction was completed in 8 hours.The reaction solution was diluted with 10 mL of dichloromethane, and filtered to give a clear liquid.Separation by column chromatography (with petroleum ether / ethyl acetate volume ratio of 100:1 as eluent)The eluate containing the desired product were collected and the solvent was evaporated to give a white solid 4-ethynyl-benzonitrile 42.5mg (67percent yield).
Reference: [1] Patent: CN107641088, 2018, A, . Location in patent: Paragraph 0060; 0061; 0062
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