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CAS No. : | 10602-00-3 | MDL No. : | MFCD00168819 |
Formula : | C9H6O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SJXHLZCPDZPBPW-UHFFFAOYSA-N |
M.W : | 146.14 | Pubchem ID : | 589706 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 41.34 |
TPSA : | 37.3 Ų |
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) : | -5.66 cm/s |
Log Po/w (iLOGP) : | 1.63 |
Log Po/w (XLOGP3) : | 2.15 |
Log Po/w (WLOGP) : | 1.45 |
Log Po/w (MLOGP) : | 2.16 |
Log Po/w (SILICOS-IT) : | 1.84 |
Consensus Log Po/w : | 1.85 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.44 |
Solubility : | 0.533 mg/ml ; 0.00365 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.57 |
Solubility : | 0.397 mg/ml ; 0.00272 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.83 |
Solubility : | 2.15 mg/ml ; 0.0147 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.48 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H319 | 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 |
---|---|---|
95% | With hydrogenchloride In methanol | Synthesis of 4-ethynylbenzoic acid 4-(Trimethylsilyl)ethynyl-benzoic acid methyl ester (714 mg, 3.07 mmol) was dissolved in 4percent KOH:MeOH (w:v, 30 mL) and allowed to reflux overnight. The reaction was quenched with 6N HCl to pH 2-3 (as indicated by pH paper) and extracted 2* with EtOAc. The combined organic layers were dried over anhydrous Na2SO4 and evaporated to afford 4-ethynylbenzoic acid (427 mg, 2.92 mmol, 95percent) as a brown solid. 1H-NMR (d6-acetone, 500 MHz) δ (ppm): 7.62 (d, J=16.2 Hz, 2H); 8.03 (d, J=16.3 Hz, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77% | With lithium hydroxide In methanol; water for 2 h; | To a solution of 2 ( 0.5 g, 3.13 mmol) in MeOH (10 ml) was added LiOH (0.312 g. 12.52mmol) in water (10 ml). The mixture was stirred for 2 h then quenched by HCI solution (2N) extracted with EtOAc (30 ml x 3). The combined organic was dried over anhydrous Na2SO4 concentrated to give the desired intermediate 3 (0.35 g, 77percent) as yellow solid. |
77% | With lithium hydroxide In methanol; water for 2 h; | To a solution of 2 (0.5 g, 3.13 mmol) in MeOH (10 mL) was added LiOH (0.312 g, 12.52 mmol) in water (10 mL). The mixture was stirred for 2 h, then quenched by HCl solution (2N), extracted with EtOAc (30 mL*3). The combined organic was dried over anhydrous Na2SO4, concentrated to gie the desired intermediate 3 (0.35 g, 77percent) as yellow solid. |
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