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CAS No. : | 10601-99-7 | MDL No. : | MFCD06658448 |
Formula : | C9H6O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PHPIMLZTBYCDSX-UHFFFAOYSA-N |
M.W : | 146.14 | Pubchem ID : | 15897047 |
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) : | -5.59 cm/s |
Log Po/w (iLOGP) : | 0.93 |
Log Po/w (XLOGP3) : | 2.25 |
Log Po/w (WLOGP) : | 1.45 |
Log Po/w (MLOGP) : | 2.16 |
Log Po/w (SILICOS-IT) : | 1.84 |
Consensus Log Po/w : | 1.73 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.5 |
Solubility : | 0.461 mg/ml ; 0.00315 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.67 |
Solubility : | 0.313 mg/ml ; 0.00214 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 : | 1.65 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H317-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 |
---|---|---|
99% | With sodium hydroxide In methanol; water at 20℃; for 7 h; Cooling with ice | Obtained in Step 2 3-[(trimethylsilyl)ethynyl]benzoic acid methyl ester(105) (2.42 g) was dissolved in methanol (30 mL), under ice cooling 2N aqueous sodium hydroxide solution (10.4 mL) was added, 7 hours and stirred at room temperature. The reaction mixture was acidified (pH 3 ~ 4) with 2N hydrochloric acid, and concentrated under reduced pressure. The residue Water (100 mL) was added, followed by extraction with ethyl acetate (100mL). The organic layer was washed with saturated brine (100 mL), dried over anhydrous sodium sulfate, and filtered. Thefiltrate was concentrated under reduced pressure to give 3-ethynylbenzoic acid (106) and (1.50 g, 99percent yield) as a white solid. |
0.26 g | With lithium hydroxide In tetrahydrofuran; water at 50℃; | Preparation 18Synthesis of 3-ethynylbenzoic acid.Place methyl 3-(2-trimethylsilylethynyl)benzoate (0.399 g, 1.55 mmoles) and tetrahydrofuran (3.68 mL) in a round bottom flask. Add lithium hydroxide (0.162 g, 3.86 mmoles) and water (3.68 mL) and heat at 50°C. Quench the reaction with 1.3 mL 5N hydrochloric acid and extract three times with ethyl acetate. Wash one time with brine and dry over sodium sulfate, filter and concentrate under reduced pressure to give the title compound (0.26g, >100percent).]H NMR (400 MHz, DMSO-d6) ppm: 4.39 (s, 3H), 7.50 (m, 2H), 7.70 (m, 1H), 7.94 (m, 1H) 13.22 (s, 1H). |
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