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CAS No. : | 13026-23-8 | MDL No. : | MFCD00014010 |
Formula : | C15H12O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DMJDEZUEYXVYNO-DHZHZOJOSA-N |
M.W : | 224.25 | Pubchem ID : | 5842785 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 68.55 |
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) : | -5.0 cm/s |
Log Po/w (iLOGP) : | 2.14 |
Log Po/w (XLOGP3) : | 3.76 |
Log Po/w (WLOGP) : | 3.34 |
Log Po/w (MLOGP) : | 3.32 |
Log Po/w (SILICOS-IT) : | 3.45 |
Consensus Log Po/w : | 3.2 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.92 |
Solubility : | 0.0267 mg/ml ; 0.000119 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.24 |
Solubility : | 0.013 mg/ml ; 0.000058 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.38 |
Solubility : | 0.00924 mg/ml ; 0.0000412 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.21 |
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 |
---|---|---|
99% | Stage #1: With titanium tetrachloride In dichloromethane at 25℃; for 0.333333 h; Inert atmosphere Stage #2: With triethylamine In dichloromethane at 25℃; Inert atmosphere |
General procedure: To a mixture of an aldehyde (0.1 mol) and acetic acid(0.1 mol) in dichloromethane (15 mL) was added TiCl4 (0.21 mol). The resulting reaction mixture was stirred at room temperature for 20 min under nitrogen atmosphere. To this was added Et3N (0.25 mol) dropwise over aperiod of 10 min and the mixture was stirred for further 3-4 h at room temperature. When the reaction was complete as confirmed by TLC, the mixture was diluted with water (25 mL) and the organic layer was separated. The organic phase was dried over anhydrous Na2SO4 and evaporated under reduced pressure to afford the corresponding (E)-α,β-unsaturated carboxylicacid (1) in excellent yield and purity. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | Reflux | General procedure: A solution of suitably substituted carbaldehyde (200mmol), propenedioic acid (20.8g, 200mmol) in pyridine (10mL, 120mmol) and piperidine (1mL) was warmed at reflux for 2h. The resultant solution was poured into 2M HCl aq. and cooled to room temperature. The solid was filtered, washed with water and recrystallized in ethanol/water |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | With potassium hydroxide In tetrahydrofuran; methanol for 3 h; Reflux | Step 2: To a suspension of 3-biphenyl-4-yl-acrylic acid methyl ester (9.384 g, 39.38 mmol) in THF (120 ml) and MeOH (80 ml) was added 1N KOH (79 ml) and the mixture refluxed. After 3 h, heating was stopped. The reaction mixture was concentrated to about 50 ml, diluted with water (200 ml) and acidified with 2N HCl (80 ml). EtOAc (1000 ml) was added and the whole mixture heated to boiling to dissolve all solids. After cooling, the layers were separated and the organic layer washed with 1N HCl (2.x.70 ml), water (3.x.70 ml), brine (2.x.50 ml), dried over Na2SO4, filtered, concentrated and dried to give 3-biphenyl-4-yl-acrylic acid (7.393 g, 32.966 mmol, 84percent) as a white solid, dec. 223-226° C. 1H NMR (DMSO-d6) δ 6.58 (d, 1H), 7.37-7.53 (m, 3H), 7.62 (d, 1H), 7.70-7.84 (m, 6H), 12.40 (s, 1H); mass spectrum [ES(-)], m/z 223 (M-H)-. |
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