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[ CAS No. 59944-76-2 ] {[proInfo.proName]}

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Chemical Structure| 59944-76-2
Chemical Structure| 59944-76-2
Structure of 59944-76-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 59944-76-2 ]

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Product Details of [ 59944-76-2 ]

CAS No. :59944-76-2 MDL No. :MFCD07371381
Formula : C8H5NO2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :XGCSHAYMNOFFNA-UHFFFAOYSA-N
M.W : 179.20 Pubchem ID :7162095
Synonyms :

Calculated chemistry of [ 59944-76-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.58
TPSA : 78.43 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 1.99
Log Po/w (MLOGP) : 1.03
Log Po/w (SILICOS-IT) : 2.49
Consensus Log Po/w : 1.76

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.74
Solubility : 0.328 mg/ml ; 0.00183 mol/l
Class : Soluble
Log S (Ali) : -3.34
Solubility : 0.0827 mg/ml ; 0.000461 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.815 mg/ml ; 0.00455 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 59944-76-2 ]

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 [ 59944-76-2 ]

* 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 [ 59944-76-2 ]

[ 59944-76-2 ] Synthesis Path-Downstream   1~10

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  • [ 59944-78-4 ]
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  • [ 59944-76-2 ]
  • [ 272-23-1 ]
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  • [ 52505-46-1 ]
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  • [ 154650-88-1 ]
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YieldReaction ConditionsOperation in experiment
85% With hydrogenchloride; sodium hydroxide; In methanol; water; C101 (0.700 g, 3.63 mmol) is dissolved in MeOH (15 mL) and 3 mL H2O. 2N NaOH (1.82 mL, 3.63 mmol) is added drop-wise, and the reaction is stirred at rt for 24 h. The reaction is concentrated in vacuo, and H2O (40 mL) is added to dissolve the residue. The resulting solution is acidified to pH 4 using concentrated HCl, and the precipitate is isolated by filtration, yielding thieno[2,3-b]pyridine-2-carboxylic acid (C102) as a white powder (85% yield). MS (EI) for C8H5NO2S, M/z: 179 (M)+.
85% With hydrogenchloride; sodium hydroxide; In methanol; water; C101 (0.700 g, 3.63 mmol) is dissolved in MeOH (15 mL) and 3 mL water. 2N NaOH (1.82 mL, 3.63 mmol) is added drop-wise, and the reaction is stirred at rt for 24 h. The reaction is concentrated in vacuo, and water (40 mL) is added to dissolve the residue. The resulting solution is acidified to pH 4 using concentrated HCl, and the precipitate is isolated by filtration, yielding thieno[2,3-b]pyridine-2-carboxylic acid (C102) as a white powder (85% yield). MS (EI) for C8H5NO2S, m/z: 179 (M)+.
78% With water; sodium hydroxide; In methanol; at 20℃; for 5h; Thieno[2,3-b]pyridine-2-carboxylic acid (147-C). To a solution of compound 147-B (0.508 g, 2.63 mmol) in a mixture of MeOH (15 mL) and H2O (3 mL) was added 3N NaOH (1.9 mL, 5.66 mmol) and the reaction mixture was stirred at ambient temperature for 5 h. The solvent was evaporated under reduced pressure, the residue dissolved in H2O, and acidified with 1N HCl. The precipitate was filtered, washed with H2O, and dried under vacuum to afford compound 147-C as a white solid (0.366 g, 78%). MS: m/z 180.0 (MH+).
  • 5
  • [ 59944-76-2 ]
  • N-((3R)-1-azabicyclo[2.2.2]oct-3-yl)thieno[2,3-b]pyridine-2-carboxamide Dihydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
9% Coupling: Example 13 is obtained as a white salt (9% yield) using acid C102 according to Method A with non-critical changes. HRMS (FAB) calculated for C15H17N3OS+H: 288.1170, found 288.1175 (M+H)+.
  • 7
  • [ 36404-88-3 ]
  • [ 59944-76-2 ]
  • 8
  • [ 75-65-0 ]
  • [ 59944-76-2 ]
  • [ 1057326-93-8 ]
YieldReaction ConditionsOperation in experiment
50% With diphenyl phosphoryl azide; N-ethyl-N,N-diisopropylamine; In dichloromethane; for 16h;Reflux; Thieno[2,3-b]pyridin-2-yl-carbamic acid tert-butyl ester (147-D) A solution of compound 147-C (0.36 g, 2.00 mmol), N,N-diisopropylethylamine (0.385 mL, 2.21 mmol) and diphenyl phosphoryl azide (0.536 mL, 2.41 mmol) in t-butanol (3.6 mL) was heated at reflux for 16 h. The solvent was evaporated in vacuo, the residue dissolved in dichloromethane, washed with 1 N NaOH, brine, dried with Na2SO4, filtered, and evaporated to afford a residue. Flash column chromatography (SiO2) eluting with dichloromethane afforded compound 147-D as a white solid (0.25 g, 50%). 1H-NMR (CDCl3): delta 1.55 (s, 9H), 6.60 (s, 1H), 7.20 (dd, 1H), 7.80 (d, 1H), 8.40 (d, 1H); MS: m/z 251.2 (MH+).
  • 9
  • [ 205259-71-8 ]
  • [ 59944-76-2 ]
  • [ 1362132-10-2 ]
  • 10
  • 4-(4-(2-(tert-butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butan-1-amine [ No CAS ]
  • [ 59944-76-2 ]
  • N-(4-(4-(2-(tert-butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)thieno[2,3-b]pyridine-2-carboxamide [ No CAS ]
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