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[ CAS No. 307543-71-1 ] {[proInfo.proName]}

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Chemical Structure| 307543-71-1
Chemical Structure| 307543-71-1
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Product Details of [ 307543-71-1 ]

CAS No. :307543-71-1 MDL No. :MFCD02332975
Formula : C15H11NO3S2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 317.38 Pubchem ID :-
Synonyms :
IRE1 Inhibitor I
Chemical Name :N-((2-Hydroxynaphthalen-1-yl)methylene)thiophene-2-sulfonamide

Calculated chemistry of [ 307543-71-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 85.11
TPSA : 103.35 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.81
Log Po/w (XLOGP3) : 3.7
Log Po/w (WLOGP) : 4.5
Log Po/w (MLOGP) : 2.33
Log Po/w (SILICOS-IT) : 3.85
Consensus Log Po/w : 3.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.47
Solubility : 0.0108 mg/ml ; 0.0000339 mol/l
Class : Moderately soluble
Log S (Ali) : -5.56
Solubility : 0.000872 mg/ml ; 0.00000275 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.28
Solubility : 0.00165 mg/ml ; 0.00000521 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.28

Safety of [ 307543-71-1 ]

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 [ 307543-71-1 ]

* 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.

  • Upstream synthesis route of [ 307543-71-1 ]
  • Downstream synthetic route of [ 307543-71-1 ]

[ 307543-71-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 6339-87-3 ]
  • [ 708-06-5 ]
  • [ 307543-71-1 ]
YieldReaction ConditionsOperation in experiment
57% With tetraethoxy orthosilicate In ethanol at 150℃; for 6 h; A 25 mL round bottom flask containing a mixture of A-106 (2.81 g, 13.5 mmol) and A30 107 (2.00 g, 12.3 mmol) was treated with tetraethyl orthosilicate (2.81 g, 13.5 mmol) and fittedwith a small distillation head and receiving flask. The reaction was heated to 150°C for 6 hours while ethanol was collected in the receiving flask. After cooling to room temperature, the solid formed in the reaction flask was filtered and washed with 100 ml of diethyl ether. Purification by recrystallization (from a 1:3 mixture of ethyl acetate:dichloromethane) afforded pure STF-083010 as green crystals (2.21 g, 57percent): ‘H NMR (400 MHz, CDC13) ö 12.65 (s, 1H), 9.99 (s,1H), 8.20 (d, J= 8.5 Hz, 1H), 8.00 (d, J= 9.1 Hz, 1H), 7.82 (d, J 4.5 Hz, 1H), 7.80 (d, J 8.8Hz, 1H), 7.72 (d, J= 5.0 Hz, 1H), 7.65 (t, J 7.7 Hz, 1H), 7.46 (t, J 7.5 Hz, 1H), 7.16 (d, J8.8 Hz, 1H), 7.15 (t, J 4.5 Hz, 1H)); ‘3C NMR (101 MHz, CDC13) ö 167.0, 165.9, 140.3, 139.4,134.3, 134.2, 133.5, 129.9, 129.7, 128.3, 128.1, 125.1, 119.9, 119.4 108.2; HRMS (ESI-TOF) m/z [M + H] calculated for C,5H,2N03S2 318.0259, found 318.0263.
Reference: [1] Patent: WO2014/176348, 2014, A1, . Location in patent: Page/Page column 51; 52
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