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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
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Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 307510-92-5 | MDL No. : | MFCD01164609 |
Formula : | C18H10F3NO3S2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 409.40 | Pubchem ID : | - |
Synonyms : |
CFTR Inhibitor-172;Cystic Fibrosis Transmembrane Conductance Regulator Inhibitor 172;CFTRinh-172
|
Num. heavy atoms : | 27 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.06 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 103.43 |
TPSA : | 115.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.28 cm/s |
Log Po/w (iLOGP) : | 2.74 |
Log Po/w (XLOGP3) : | 4.95 |
Log Po/w (WLOGP) : | 5.47 |
Log Po/w (MLOGP) : | 3.34 |
Log Po/w (SILICOS-IT) : | 5.13 |
Consensus Log Po/w : | 4.33 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -5.56 |
Solubility : | 0.00112 mg/ml ; 0.00000274 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -7.1 |
Solubility : | 0.0000323 mg/ml ; 0.0000000789 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -5.38 |
Solubility : | 0.00172 mg/ml ; 0.00000421 mol/l |
Class : | Moderately soluble |
PAINS : | 1.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.21 |
Signal Word: | Danger | Class: | 9 |
Precautionary Statements: | P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330 | UN#: | 3077 |
Hazard Statements: | H302-H319-H372-H410 | Packing Group: | Ⅲ |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67% | for 2 h; Reflux | Example 2Compound 5: CFTRinh-172; Synthesis of CFTRinh-172 (4-[[4-Oxo-2-thioxo-3-[3-(trifluoromethyl)phenyl]-5-thiazolidinylidene]methyl]benzoic acid) was performed as described in Example 1. See Scheme 1.A mixture of 2-thioxo-3-(3-trifluoromethyl phenyl)-4-thiazolidinone (prepared as described above for intermediate 3) (55 mg, 0.2 mmol), 4-carboxybenzaldehyde (30 mg, 0.2 mmol), and a drop of piperidine in absolute ethanol (0.5 ml) was refluxed for 2 h. Solvent was evaporated, and the residue was crystallized from ethanol and further purified by normal phase flash chromatography to yield 54 mg yellow powder (yield 67percent); mp 180-182° C.; 1H NMR (DMSO-d6): δ 13.20 (bs, 1H, COOH, D2O exchange), 8.07 (d, 2H, carboxyphenyl, J=8.31 Hz), 7.80-8.00 (m, 5H, trifluoromethyl-phenyl and CH), 7.78 (d, 2H, carboxyphenyl, J=8.2 Hz); MS (ES-) (m/z): [M-1]- calculated for C18H9F3NO3S2, 408.40. found 408.23. |