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CAS No. : | 28712-49-4 | MDL No. : | MFCD18382465 |
Formula : | C4H2ClIS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IJEUNSXYUQTZPT-UHFFFAOYSA-N |
M.W : | 244.48 | Pubchem ID : | 12203264 |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 42.05 |
TPSA : | 28.24 Ų |
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) : | -5.48 cm/s |
Log Po/w (iLOGP) : | 2.22 |
Log Po/w (XLOGP3) : | 3.25 |
Log Po/w (WLOGP) : | 3.01 |
Log Po/w (MLOGP) : | 2.8 |
Log Po/w (SILICOS-IT) : | 4.27 |
Consensus Log Po/w : | 3.11 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.93 |
Solubility : | 0.0286 mg/ml ; 0.000117 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.52 |
Solubility : | 0.0744 mg/ml ; 0.000304 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.24 |
Solubility : | 0.141 mg/ml ; 0.000577 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.96 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
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 |
---|---|---|
58% | With N-chloro-succinimide In hexane at 20℃; for 24 h; | Example 1 1-(5-Chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)propan-2-ol (1) To a stirred solution of 2-iodothiophene (2.5 grams (g), 11.9 millimoles (mmol)) in n-hexane (25 milliliters (mL)) was added N-chlorosuccinimide (NCS; 1.58 g, 11.9 mmol) followed by a catalytic (cat) amount of perchloric acid (HClO4) at room temperature (RT), and stirring was continued for 24 hours (h) at RT. The reaction mixture was filtered, and the filtrate was washed with water (H2O) and brine, dried over anhydrous sodium sulfate (Na2SO4) and concentrated in vacuo to afford D (1.7 g, 6.9 mmol, 58percent) as a liquid. 1H NMR (200 MHz, CDCl3): δ 7.18 (d, J=4.2 Hz, 1H), 6.69 (d, J=4.2 Hz, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | Stage #1: With 2,2,6,6-tetramethyl-piperidine; n-butyllithium; dichloro(N,N,N’,N‘-tetramethylethylenediamine)zinc; sec.-butyllithium In tetrahydrofuran; hexane; cyclohexane at 0 - 20℃; for 2 h; Stage #2: With iodine In tetrahydrofuran; hexane; cyclohexane at 20℃; |
General procedure: After the substrate (2.0 mmol) has been added to the in situ prepared mixture (see Supplementary data) at 0 °C, the mixture was stirred for 2 h at rt before introduction of a solution of I2 (1.5 g, 6.0 mmol) in THF (5 mL). The mixture was stirred overnight before addition of an aqueous saturated solution of Na2S2O3 (20 mL) and extraction with CH2Cl2 (3×20 mL). The combined organic layers were dried over Na2SO4, filtered, and concentrated under reduced pressure before being purified by means of column chromatography on silica gel. |
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