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[ CAS No. 118292-06-1 ] {[proInfo.proName]}

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Chemical Structure| 118292-06-1
Chemical Structure| 118292-06-1
Structure of 118292-06-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 118292-06-1 ]

CAS No. :118292-06-1 MDL No. :MFCD00902029
Formula : C13H14S Boiling Point : No data available
Linear Structure Formula :- InChI Key :KVHNVHGCQWNGLG-UHFFFAOYSA-N
M.W : 202.32 Pubchem ID :10932539
Synonyms :

Calculated chemistry of [ 118292-06-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.25
TPSA : 25.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.91
Log Po/w (XLOGP3) : 3.95
Log Po/w (WLOGP) : 3.52
Log Po/w (MLOGP) : 4.19
Log Po/w (SILICOS-IT) : 4.45
Consensus Log Po/w : 3.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.9
Solubility : 0.0255 mg/ml ; 0.000126 mol/l
Class : Soluble
Log S (Ali) : -4.18
Solubility : 0.0133 mg/ml ; 0.0000659 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.19
Solubility : 0.0131 mg/ml ; 0.0000647 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.83

Safety of [ 118292-06-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 118292-06-1 ]

* 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 [ 118292-06-1 ]

[ 118292-06-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 118292-06-1 ]
  • [ 36070-83-4 ]
  • ethyl 5-((4,4-dimethylthiochroman-6-yl)ethynyl)pyrazin-2-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
71.5% With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; In N,N-dimethyl-formamide; at 80.0℃; for 8.0h;Inert atmosphere; Embodiment 66 ethyl 5-((4,4-dimethylthiochroman-6-yl)ethynyl)pyrazin-2-carboxylate ethyl 5-bromopyridazin-2-carboxylate (600mg, 2.61mmol) and 6-ethynyl-4,4-dimethylbenzothiopyran (635mg, 3.13mmol) were added to a flask, followed by addition of Pd(PPh3)2Cl2 (66mg, 0.094mmol) and CuI (36mg, 0.188mmol). After the flask was purged with argon for 3 times to remove oxygen, 6mL dry DMF and 0.4mL dry Et3N were added via syringe. Then the reaction was continued at 80C for 8 h and monitored by TLC. After completion of the reaction, the reaction was quenched with saturated ammonium chloride solution. The mixture was diluted with ethyl acetate, washed with saturated ammonium chloride solution and saturated sodium chloride solution. The organic phase was dried over anhydrous sodium sulfate, filtered, concentrated and purified by flash column chromatography (PE:EtOAc = 50:1) to give WYC-322 (656mg, 71.5%). 1H NMR (500 MHz, CDCl3) delta 9.20 (d, J = 1.4 Hz, 1H), 8.76 (d, J = 1.4 Hz, 1H), 7.58 (d, J = 1.7 Hz, 1H), 7.23 (dd, J = 8.2, 1.8 Hz, 1H), 7.04 (d, J = 8.2 Hz, 1H), 4.46 (q, J = 7.1 Hz, 2H), 3.02 - 2.97 (m, 2H), 1.92 - 1.87 (m, 2H), 1.41 (t, J = 7.1 Hz, 3H), 1.29 (s, 6H). 13C NMR (126 MHz,CDCl3) delta 163.65, 146.68, 145.70, 143.08, 142.31, 140.30, 136.14, 130.54, 129.51, 126.74, 116.00, 97.55, 85.68, 62.37, 36.91, 32.99, 29.89, 23.27, 14.31. ESI(+)-MS: 353.5 [M+1]+.
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