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[ CAS No. 17075-15-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 17075-15-9
Chemical Structure| 17075-15-9
Chemical Structure| 17075-15-9
Structure of 17075-15-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 17075-15-9 ]

CAS No. :17075-15-9 MDL No. :MFCD18802769
Formula : C6H7NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :QVHPIEJTHBPITM-UHFFFAOYSA-N
M.W : 157.19 Pubchem ID :292487
Synonyms :

Calculated chemistry of [ 17075-15-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.33
TPSA : 55.41 Ų

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) : -7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.86
Log Po/w (XLOGP3) : 0.09
Log Po/w (WLOGP) : 1.57
Log Po/w (MLOGP) : -0.11
Log Po/w (SILICOS-IT) : 0.65
Consensus Log Po/w : 0.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.25
Solubility : 8.85 mg/ml ; 0.0563 mol/l
Class : Very soluble
Log S (Ali) : -0.81
Solubility : 24.4 mg/ml ; 0.156 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.32
Solubility : 0.747 mg/ml ; 0.00475 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 17075-15-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 17075-15-9 ]

* 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 [ 17075-15-9 ]

[ 17075-15-9 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 22581-72-2 ]
  • [ 17075-15-9 ]
  • 2
  • [ 17075-15-9 ]
  • 4-(pyridin-4-ylmethylsulfonyl) pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
4-Methylsulfonylpyridine may be prepared by carrying out the procedure as described in Example 20, starting with 14 g of sodium tungstate, 4 cm3 of water, 0.05 cm3 of 100% acetic acid, 3.3 g of 4-methylsulfanyl-3 pyridine, 6.5 cm of 30% hydrogen peroxide and then 0.25 cm3 of 32% aqueous ammonia and 1 cm3 of 37.5% aqueous solution of sodium hydrogen sulfite. The crude oil obtained is crystallized with 10 cm3 of diisopropyl ether, the crystals are filtered, drained and dried under reduced pressure (2.7 kPa). 2.6 g of 4-methylsulfonylpyridine are obtained in the form of white crystals.
  • 5
  • [ 20277-69-4 ]
  • [ 1692-15-5 ]
  • [ 17075-15-9 ]
  • 6
  • [ 19829-29-9 ]
  • [ 17075-15-9 ]
  • 7
  • [ 17075-15-9 ]
  • 4-tert-butoxyphenethyl alcohol [ No CAS ]
  • [ 75-09-2 ]
  • 4-[2-[4-(1,1-dimethylethoxy)phenyl]ethoxy]pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With NaH; In ethyl acetate; N,N-dimethyl-formamide; EXAMPLE 2A 4-[2-[4-(1,1-dimethylethoxy)phenyl]ethoxy]pyridine (Compound 9A) To a suspension of about one-half gram of 60% NaH (dispersion in oil) in 10 mL of dry DMF was added 1.5 g (0.0077 m) of 2-[4-(1,1-dimethylethoxy)phenyl]ethanol. The mixture was stirred in a warm water bath until hydrogen evolution ceased. After 30-40 minutes, 1 g (0.0064 m) of <strong>[17075-15-9]4-(methylsulfonyl)pyridine</strong> in 5-7 mL of DMF was added. The mixture was stirred at room temperature overnight, then diluted with water. The product was extracted into CH2 Cl2, and the extracts were washed with saturated brine, filtered through phase separating paper, and concentrated in vacuo. The resulting material was azeotroped with xylene to remove excess DMF. This material was adsorbed onto silica gel and chromatographed over silica gel 60 (230-400 mesh) using CH2 Cl2 ?50% EtOAc/CH2 Cl2 to give the title product as an oil. Yield 0.7 g.
  • 8
  • [ 17075-15-9 ]
  • 2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethanol [ No CAS ]
  • 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethoxy]pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With NaH; In N,N-dimethyl-formamide; EXAMPLE 1A 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethoxy]pyridine (Compound 1A) To a suspension of 0.2 g of 60% NaH (as an oil dispersion, 0.005 m) in 5 mL of DMF was added 1.41 g (0.005 m) of 2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethanol. The mixture was stirred at room temperature for 30 minutes, until hydrogen evolution ceased. To the mixture was then added 0.79 g (0.005 m) of <strong>[17075-15-9]4-(methylsulfonyl)pyridine</strong>, and the mixture was stirred overnight at room temperature. Excess DMF was then removed in vacuo. The resulting material was diluted with water, and the product was extracted into CH2 Cl2. The CH2 Cl2 layer was separated and filtered through phase separating paper, then concentrated. The residue was adsorbed onto silica gel and chromatographed, eluding with CH2 Cl2 ?30% EtOAc/CH2 Cl2. The resulting material was rechromatographed over fine-particle silica gel, eluding with CH2 Cl2 ?50% EtOAc/CH2 Cl2. Yield 0.5 g.
  • 9
  • [ 21948-76-5 ]
  • [ 17075-15-9 ]
  • (S)-4-(methylsulfinyl)pyridine [ No CAS ]
  • (R)-4-(methylsulfinyl)pyridine [ No CAS ]
  • 10
  • [1,4'-bipyridin]-1-ium tetrafluoroborate [ No CAS ]
  • [ 20277-69-4 ]
  • [ 17075-15-9 ]
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