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[ CAS No. 117390-39-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 117390-39-3
Chemical Structure| 117390-39-3
Chemical Structure| 117390-39-3
Structure of 117390-39-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 117390-39-3 ]

CAS No. :117390-39-3 MDL No. :MFCD17015973
Formula : C8H5NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :WEYMRIJRWNCSFV-UHFFFAOYSA-N
M.W : 179.20 Pubchem ID :14025922
Synonyms :

Calculated chemistry of [ 117390-39-3 ]      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 Ų

Pharmacokinetics

GI absorption : High
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) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.94
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : 1.99
Log Po/w (MLOGP) : -0.08
Log Po/w (SILICOS-IT) : 2.49
Consensus Log Po/w : 1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.76 mg/ml ; 0.00424 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.331 mg/ml ; 0.00184 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 : 1.84

Safety of [ 117390-39-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 117390-39-3 ]

* 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 [ 117390-39-3 ]

[ 117390-39-3 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 18366-59-1 ]
  • [ 117390-39-3 ]
YieldReaction ConditionsOperation in experiment
80% With sodium hydroxide; bromine In water for 12h; Ambient temperature;
  • 2
  • [ 117390-39-3 ]
  • [ 117390-41-7 ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride; ammonia 1.) reflux, 12 h; 2.) CH2Cl2, 0 deg C, 2 h; Yield given. Multistep reaction;
  • 3
  • [ 117390-39-3 ]
  • N-methyl 6-carbamoyl thieno<3,2-b>pyridinium perchlorate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 1.) thionyle chloride; 2.) NH3 / 1.) reflux, 12 h; 2.) CH2Cl2, 0 deg C, 2 h 2: dimethylformamide / 8 h 3: 95 percent / Mg(ClO4)2 / acetonitrile / 2 h / Heating
  • 4
  • [ 117390-39-3 ]
  • [ 117390-43-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1.) thionyle chloride; 2.) NH3 / 1.) reflux, 12 h; 2.) CH2Cl2, 0 deg C, 2 h 2: dimethylformamide / 8 h
  • 5
  • [ 116538-95-5 ]
  • N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]thieno[3,2-b]pyridine-6-carboxamide Dihydrochloride [ No CAS ]
  • [ 117390-39-3 ]
YieldReaction ConditionsOperation in experiment
77% With sodium hydroxide In ethanol; water 20 Preparation of the Acid: C136 (1.99 g, 12.5 mmol) is dissolved in 70% EtOH/H2O (20 mL), and NaOH (0.52 g, 13.0 mmol) is added portionwise. The mixture is heated at 100° C. for 15 h and then allowed to cool to rt. The mixture is concentrated in vacuo. The residue is dissolved in cold H2O (30 mL), and the solution is rinsed with ether (3*10 mL). The pH is adjusted to 3.5 with concentrated HCl to precipitate the desired product that is removed by filtration to give thieno[3,2-b]pyridine-6-carboxylic acid (C137) as a tan solid (77% yield). HRMS (FAB) calculated for C8H5NO2S+H: 180.0119, found 180.0118 (M+H)+.
  • 6
  • [ 117390-39-3 ]
  • N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]thieno[3,2-b]pyridine-6-carboxamide Dihydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
37% Coupling: Coupling: Example 20 is obtained as a white salt (37% yield) using acid C137 according to Method A with non-critical changes. HRMS (FAB) calculated for C15H17N3OS+H: 288.1170, found 288.1167 (M+H)+.
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