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[ CAS No. 117390-38-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 117390-38-2
Chemical Structure| 117390-38-2
Chemical Structure| 117390-38-2
Structure of 117390-38-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 117390-38-2 ]

CAS No. :117390-38-2 MDL No. :MFCD19690393
Formula : C8H5NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :JDWFURAFRCAVOH-UHFFFAOYSA-N
M.W : 179.20 Pubchem ID :14025921
Synonyms :

Calculated chemistry of [ 117390-38-2 ]      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 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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 1.99
Log Po/w (MLOGP) : -0.08
Log Po/w (SILICOS-IT) : 2.49
Consensus Log Po/w : 1.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.529 mg/ml ; 0.00295 mol/l
Class : Soluble
Log S (Ali) : -2.99
Solubility : 0.182 mg/ml ; 0.00102 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 : 1.79

Safety of [ 117390-38-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 117390-38-2 ]

* 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 [ 117390-38-2 ]

[ 117390-38-2 ] Synthesis Path-Downstream   1~27

  • 1
  • [ 67-56-1 ]
  • [ 117390-38-2 ]
  • [ 21344-30-9 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride
  • 2
  • [ 18354-57-9 ]
  • [ 117390-38-2 ]
YieldReaction ConditionsOperation in experiment
71% With sodium hydroxide; bromine In water for 12h; Ambient temperature;
With potassium hypochlorite In 1,4-dioxane
  • 3
  • [ 117390-38-2 ]
  • [ 121612-70-2 ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride for 12h; Heating;
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 0 - 20℃; for 1h; Inert atmosphere; 38.8 Step 8: Under inert atmosphere, at 0 °C, to a solution of thieno[2,3-b]pyridine-5-carboxylic acid (97 mg, 0.54 mmol) in dichloromethane (1.4 ml_), oxalyl chloride (69 mI_, 0.81 mmol) and then DMF (2 mI_, 0.03 mmol) were added dropwise. The reaction mixture was stirred at room temperature for 1 h before being concentrated to dryness, and co- evaporated twice with toluene. The crude acyl chloride was dissolved in dimethylacetamide (1.4 ml_), then triethylamine (1 13 mI_, 0.81 mmol) and 5-(2-(1 ,4- oxazepan-4-yl)ethyl)-2-amino-3-methylbenzamide (75 mg, 0.27 mmol) were added and the reaction mixture was stirred at room temperature for 1 h. Then an aqueous solution of NaOH (1 N, 1 .6 ml_, 1 .62 mmol) was added and the reaction mixture was heated at 100 °C for 1 h. The solution was then allowed to cool down to room temperature and water (15 ml.) and ethanol (2 ml.) were added. The resulting solid was collected by filtration and rinsed with a water/ethanol 1 :1 mixture. It was then dried in vacuo. The HCI salt was obtained by filtration after addition of an excess of HCI (2N in Et20) to a solution of the free base in methanol. Compound 121 was obtained as a beige solid in 35% yield. (1541) 2.12 (m, 1 H, CH2); 2.20-2.37 (m, 1 H, CH2); 2.70 (s, 3H, CHs); 3.16-3.50 (m, 6H, CH2); 3.53-3.61 (m, 2H, CH2); 3.71 -3.95 (m, 4H, CH2); 7.68 (s, 1 H, Ar); 7.82 (d, 1 H, J 5.3 Hz, Ar); 7.97 (s, 1 H, Ar); 8.30 (d, 1 H, J 5.3 Hz, Ar); 9.00 (s, 1 H, Ar); 9.46 (s, 1 H, Ar); 10.89 (bs, 1 H, HCI salt); 1 1.83 (bs, 1 H, NH). M/Z (M+H)+ = 421.8. MP > 250 °C.
  • 4
  • [ 117390-38-2 ]
  • [ 117390-40-6 ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride; ammonia 1.) reflux, 12 h; 2.) CH2Cl2, 0 deg C, 2 h; Yield given. Multistep reaction;
  • 5
  • [ 117390-38-2 ]
  • [ 108460-23-7 ]
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: 91 percent / sodium dithionite, sodium carbonate decahydrate / H2O / 0.25 h
  • 6
  • [ 117390-38-2 ]
  • [ 108460-24-8 ]
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: 58 percent / sodium dithionite, sodium carbonate decahydrate / H2O / 0.25 h
  • 7
  • [ 117390-38-2 ]
  • [ 117390-42-8 ]
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
  • 8
  • [ 117390-38-2 ]
  • [ 121612-71-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: thionyl chloride / 12 h / Heating 2: 42 percent / Et3N / CH2Cl2 / 1) -20 deg C, 1 h, 2) room temperature, 24 h
  • 9
  • [ 117390-38-2 ]
  • [ 121612-72-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: thionyl chloride / 12 h / Heating 2: 42 percent / Et3N / CH2Cl2 / 1) -20 deg C, 1 h, 2) room temperature, 24 h
  • 10
  • [ 117390-38-2 ]
  • [ 121635-41-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: thionyl chloride / 12 h / Heating 2: 42 percent / Et3N / CH2Cl2 / 1) -20 deg C, 1 h, 2) room temperature, 24 h 3: acetonitrile / 8 h / Heating 4: 78 percent / Na2CO3*10H2O, Na2S2O4 / H2O / 0.25 h / Ambient temperature
  • 11
  • [ 117390-38-2 ]
  • [ 121612-83-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: thionyl chloride / 12 h / Heating 2: 42 percent / Et3N / CH2Cl2 / 1) -20 deg C, 1 h, 2) room temperature, 24 h 3: acetonitrile / 8 h / Heating 4: 78 percent / Na2CO3*10H2O, Na2S2O4 / methanol; H2O / 0.33 h
  • 12
  • [ 117390-38-2 ]
  • [ 121612-73-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: thionyl chloride / 12 h / Heating 2: 73 percent / Et3N / CH2Cl2 / 1) -20 deg C, 1 h, 2) room temperature, 24 h
  • 13
  • [ 117390-38-2 ]
  • [ 121635-40-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: thionyl chloride / 12 h / Heating 2: 67 percent / Et3N / CH2Cl2 / 1) -20 deg C, 1 h, 2) room temperature, 24 h
  • 14
  • [ 117390-38-2 ]
  • [ 121612-84-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: thionyl chloride / 12 h / Heating 2: 73 percent / Et3N / CH2Cl2 / 1) -20 deg C, 1 h, 2) room temperature, 24 h 3: acetonitrile / 8 h / Heating 4: 94 percent / Na2CO3*10H2O, Na2S2O4 / methanol; H2O / 0.33 h
  • 15
  • [ 117390-38-2 ]
  • [ 121612-74-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: thionyl chloride / 12 h / Heating 2: 30 percent / Et3N / CH2Cl2 / 1) -20 deg C, 1 h, 2) room temperature 24 h
  • 16
  • [ 117390-38-2 ]
  • [ 121612-82-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: thionyl chloride / 12 h / Heating 2: 67 percent / Et3N / CH2Cl2 / 1) -20 deg C, 1 h, 2) room temperature, 24 h 3: acetonitrile / 8 h / Heating 4: 70 percent / Na2CO3*10H2O, Na2S2O4 / H2O / 0.25 h / Ambient temperature
  • 17
  • [ 117390-38-2 ]
  • [ 121612-85-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: thionyl chloride / 12 h / Heating 2: 30 percent / Et3N / CH2Cl2 / 1) -20 deg C, 1 h, 2) room temperature 24 h 3: acetonitrile / 8 h / Heating 4: 97 percent / Na2CO3*10H2O, Na2S2O4 / methanol; H2O / 0.33 h
  • 18
  • [ 117390-38-2 ]
  • [ 121612-75-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: thionyl chloride / 12 h / Heating 2: 55 percent / Et3N / CH2Cl2 / 1) -20 deg C, 1 h, 2) room temperature, 24 h
  • 19
  • [ 117390-38-2 ]
  • [ 121635-42-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: thionyl chloride / 12 h / Heating 2: 55 percent / Et3N / CH2Cl2 / 1) -20 deg C, 1 h, 2) room temperature, 24 h 3: acetonitrile / 8 h / Heating 4: 72 percent / BNAH / methanol / 4 h / Ambient temperature
  • 20
  • [ 117390-38-2 ]
  • [ 121612-76-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / 12 h / Heating 2: 42 percent / Et3N / CH2Cl2 / 1) -20 deg C, 1 h, 2) room temperature, 24 h 3: acetonitrile / 8 h / Heating
  • 21
  • [ 117390-38-2 ]
  • [ 121612-78-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / 12 h / Heating 2: 42 percent / Et3N / CH2Cl2 / 1) -20 deg C, 1 h, 2) room temperature, 24 h 3: acetonitrile / 8 h / Heating
  • 22
  • [ 117390-38-2 ]
  • [ 121612-77-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / 12 h / Heating 2: 67 percent / Et3N / CH2Cl2 / 1) -20 deg C, 1 h, 2) room temperature, 24 h 3: acetonitrile / 8 h / Heating
  • 23
  • [ 117390-38-2 ]
  • [ 121612-79-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / 12 h / Heating 2: 73 percent / Et3N / CH2Cl2 / 1) -20 deg C, 1 h, 2) room temperature, 24 h 3: acetonitrile / 8 h / Heating
  • 24
  • [ 117390-38-2 ]
  • [ 121612-80-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / 12 h / Heating 2: 30 percent / Et3N / CH2Cl2 / 1) -20 deg C, 1 h, 2) room temperature 24 h 3: acetonitrile / 8 h / Heating
  • 25
  • [ 117390-38-2 ]
  • [ 121612-81-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / 12 h / Heating 2: 55 percent / Et3N / CH2Cl2 / 1) -20 deg C, 1 h, 2) room temperature, 24 h 3: acetonitrile / 8 h / Heating
  • 26
  • [ 21344-31-0 ]
  • N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]thieno[2,3-b]pyridine-5-carboxamide Dihydrochloride [ No CAS ]
  • [ 117390-38-2 ]
YieldReaction ConditionsOperation in experiment
48% In sodium hydroxide; ethanol; water 14 Preparation of the Acid: NaOH (0.138 g, 3.45 mmol) is added to a solution of C105 (0.503 g, 3.14 mmol) dissolved in 70% EtOH/H2O (12 mL). The mixture is refluxed at 100° C. for 3 h. The reaction is concentrated in vacuo, and the residue is dissolved in water (8 mL) and neutralized with concentrated HCl. The slurry is filtered and rinsed with ether. An initial NMR of the isolated material indicated presence of the carboxamide intermediate, so the material is suspended in 1M NaOH (6 mL) and stirred over night. Water (10 mL) is added, the solution is extracted with ether (3*10 mL), and the mixture is neutralized with concentrated HCl. The slurry is filtered and rinsed with ether, affording of thieno[2,3-b]pyridine-5-carboxylic acid (C106) as an off-white solid (48% yield). MS (EI) for C8H5NO2S, m/z: 179 (M)+.
  • 27
  • [ 117390-38-2 ]
  • 2,4-dimethyl-1-phenylpentan-2-amine [ No CAS ]
  • N-(1-benzyl-1,3-dimethylbutyl)thieno[2,3-b]pyridine-5-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
0.55 g With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; 1-1. N-(1 -benzyl-1, 3-dimethyl-butyl)thieno[2,3-b]pyridine-5-carboxamide 0,300 g (2 mmol) 2,4-dimethyl-1-phenyl-pentan-2-amine (CAS 1129247-94-4) was added to a mixture of 0,365 g (2 mmol) thieno[2,3-b]pyridine-5-carboxylic acid (CAS 117390-38-2), 0,238 g (2 mmol) triethylamine and 0,775 g (2 mmol) HATU (CAS 148893-10-1 (1-[Bis(dimethyla- mino)methylene]-1H-1,2,3-triazolo[4,5-b]pyridinium 3-oxide hexafluorophosphate)) in 10 ml di- methylformamide upon stirring. The reaction mixture was stirred at room temperature over night, diluted with water and the aqueous phase was extracted three times with methyl-t-butyl-ether. The combined organic lay- ers were extracted with 10 % lithium chloride solution, dried over sodium sulfate and evapo rated. The residue was purified via column chromatography over a RP18-column eluting with acetonitrile/water mixtures to yield 0,55 g (77 % of theory) of the title compound as colorless crystals (mp = 142°C). 1H-NMR (CDCIs, d in ppm): 8,77 (s, 1H); 8,4 (s, 1 H); 7,6 (d, 1H); 7,35 (d, 1 H); 7,2 (m, 5H); 5,7 (s, broad, 1H); 3,45 (d, 1H); 2,95 (d, 1 H); 2,15 (dd, 1 H); 1,9 (m, 1 H); 1,65 (dd, 1H); 1,0 (d, 6H)
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