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[ CAS No. 16839-97-7 ] {[proInfo.proName]}

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Chemical Structure| 16839-97-7
Chemical Structure| 16839-97-7
Structure of 16839-97-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 16839-97-7 ]

CAS No. :16839-97-7 MDL No. :MFCD00014526
Formula : C5H6OS Boiling Point : -
Linear Structure Formula :- InChI Key :OKEHURCMYKPVFW-UHFFFAOYSA-N
M.W : 114.17 Pubchem ID :85610
Synonyms :

Calculated chemistry of [ 16839-97-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 30.81
TPSA : 37.47 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 2.13
Log Po/w (WLOGP) : 1.76
Log Po/w (MLOGP) : 0.73
Log Po/w (SILICOS-IT) : 2.57
Consensus Log Po/w : 1.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.507 mg/ml ; 0.00444 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.323 mg/ml ; 0.00283 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.74
Solubility : 2.09 mg/ml ; 0.0183 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.28

Safety of [ 16839-97-7 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:1993
Hazard Statements:H225 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 16839-97-7 ]

* 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 [ 16839-97-7 ]

[ 16839-97-7 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 16839-97-7 ]
  • [ 704-38-1 ]
  • (5-methoxythiophen-2-yl)bis(thiophen-2-yl)methanol [ No CAS ]
  • 2
  • [ 16839-97-7 ]
  • [ 3141-24-0 ]
  • 3'-bromo-5,5''-dimethoxy-2,2':5',2''-terthiophene [ No CAS ]
YieldReaction ConditionsOperation in experiment
69% With tetrabutylammomium bromide; potassium acetate; palladium diacetate; In N,N-dimethyl-formamide; at 80℃; for 2h; A mixture of 2-methoxythiophene (5.00 g, 43 mmol), potassium acetate (2.58 g, 26.3 mmol), tetrabutylammonium bromide (2.82 g, 8.76 mmol), palladium(II)acetate (0.10 g, 0.87 mmol), and <strong>[3141-24-0]2,3,5-tribromothiophene</strong> (1.26 g, 3.93 mmol) in DMF (100 mL) was heated to 80 C. for two hours. Once the reaction was complete (TLC: 10% EtOAc in hexanes), it was cooled and the organics were extracted with DCM. Combined fractions were washed with 1 M NaOH, water, then brine. The resulting solution was dried with MgSO4, concentrated under vacuum to afford a dark oil. Flash chromatography afforded 13 (0.88 g, 69%) as a yellow solid. 1H NMR (600 MHz, CDCl3) delta 7.02 (d, J=4.0 Hz, 1H), 6.85 (s, 1H), 6.79 (d, J=4.0 Hz, 1H), 6.18 (d, J=4.0 Hz, 1H), 6.12 (d, J=4.0 Hz, 1H), 3.93 (s, 3H), 3.91 (s, 3H).
  • 3
  • [ 16839-97-7 ]
  • [ 541539-88-2 ]
  • 2-methyl-3-(5-methoxythienyl-2-yl)-5-methoxy-2H-indazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
52% With pyridine; tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; at 120℃; for 24h; 2-Methyl-5-methoxy-2H-indazole (40 mg, 0.25 mmol), 2-methoxythiophene (76 uL, 0.75 mmol), Tetrakis(triphenylphosphine)palladium (15 mg, 0.0125 mmol), pyridine (20 mg, 0.25 mmol) and 1,4-dioxane (0.5 mL) were added to a reaction tube, stirred under the conditions of anhydrous anaerobic, and heated to 120 C, reacted for 24 hours; [0045] (2) After the reaction is completed, the reaction tube was cooled to room temperature, the reaction system was diluted with 10 mL of dichloromethane, and then filtered through celite and washed with 10~20mL of dichloromethane , filtrates were combined, and the solvent was removed under reduced pressure, the residue was separated and purified by silica gel column chromatography(Petroleum ether / ethyl acetate = 3: 1, v / v), dried under vacuum to give 34 mg of 2methyl-3-(5-Methoxy-thienyl-2-)-5-methoxy-2H- indazole , yield 52%
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