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[ CAS No. 94191-15-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 94191-15-8
Chemical Structure| 94191-15-8
Chemical Structure| 94191-15-8
Structure of 94191-15-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 94191-15-8 ]

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Alternatived Products of [ 94191-15-8 ]

Product Details of [ 94191-15-8 ]

CAS No. :94191-15-8 MDL No. :MFCD17677024
Formula : C7H4BrNS Boiling Point : -
Linear Structure Formula :- InChI Key :GQUVXOMKKYDVQY-UHFFFAOYSA-N
M.W :214.08 Pubchem ID :13220432
Synonyms :

Calculated chemistry of [ 94191-15-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.32
TPSA : 41.13 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 2.98
Log Po/w (WLOGP) : 3.06
Log Po/w (MLOGP) : 2.27
Log Po/w (SILICOS-IT) : 3.87
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.71
Solubility : 0.0417 mg/ml ; 0.000195 mol/l
Class : Soluble
Log S (Ali) : -3.51
Solubility : 0.0666 mg/ml ; 0.000311 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.83
Solubility : 0.0317 mg/ml ; 0.000148 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.33

Safety of [ 94191-15-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H320-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 94191-15-8 ]

* 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 [ 94191-15-8 ]

[ 94191-15-8 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 272-67-3 ]
  • [ 94191-15-8 ]
  • [ 94191-16-9 ]
  • 2
  • [ 40925-53-9 ]
  • [ 94191-15-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 69 percent / 625 °C 2: 1) n-BuLi/hexane; 2) Br2 / 1) THF, 0 deg C, 90 min.; 2) 6 h, room temp.
  • 3
  • [ 134003-84-2 ]
  • [ 94191-15-8 ]
  • [ 286947-12-4 ]
YieldReaction ConditionsOperation in experiment
The product from Example 15B and 2-bromothieno[3,2-b]pyridine, prepared as described in (J. Het. Chem. (1984), 785-789), were processed as described in Example 1A to provide the title compound.
  • 4
  • [ 236406-39-6 ]
  • [ 94191-15-8 ]
  • C20H27N3O2S [ No CAS ]
  • 5
  • C16H22N2O3 [ No CAS ]
  • [ 94191-15-8 ]
  • C23H25N3O3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium t-butanolate In tetrahydrofuran at 40℃; Sealed tube; Inert atmosphere;
  • 6
  • [ 94191-15-8 ]
  • [ 203797-64-2 ]
  • 1'-(thieno[3,2-b]pyridin-2-yl)spiro[indene-2,3'-piperidin]-1(3H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% With sodium t-butanolate In tetrahydrofuran at 40℃; for 21h; Sealed tube; Inert atmosphere;
  • 7
  • [ 94191-15-8 ]
  • [ 7677-96-5 ]
  • C18H16N2O2S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium t-butanolate In tetrahydrofuran at 40℃; Sealed tube; Inert atmosphere;
  • 8
  • [ 4430-75-5 ]
  • [ 94191-15-8 ]
  • C15H19N3S [ No CAS ]
  • 9
  • C16H19FN4 [ No CAS ]
  • [ 94191-15-8 ]
  • C23H22FN5S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium t-butanolate In tetrahydrofuran at 40℃; Sealed tube; Inert atmosphere;
  • 10
  • [ 94191-15-8 ]
  • [ 208932-96-1 ]
  • C20H21N3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium t-butanolate In tetrahydrofuran at 40℃; Sealed tube; Inert atmosphere;
  • 11
  • 3-((piperidin-4-yloxy)methyl)pyridine [ No CAS ]
  • [ 94191-15-8 ]
  • 2-(4-(pyridin-3-ylmethoxy)piperidin-1-yl)thieno[3,2-b]pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% With sodium t-butanolate In tetrahydrofuran at 40℃; for 21h; Sealed tube; Inert atmosphere;
  • 12
  • [ 771-99-3 ]
  • [ 94191-15-8 ]
  • 2-(4-phenylpiperidin-1-yl)thieno[3,2-b]pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
88% With sodium t-butanolate In tetrahydrofuran at 40℃; for 15h; Sealed tube; Inert atmosphere;
Same Skeleton Products
Historical Records

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[ 94191-15-8 ]

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