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CAS No. : | 118409-57-7 | MDL No. : | MFCD00133899 |
Formula : | C10H6N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VTJXFTPMFYAJJU-UHFFFAOYSA-N |
M.W : | 186.17 | Pubchem ID : | 2052 |
Synonyms : |
RG-50810;Tyrphostin A23;Tyrphostin AG-18;RG-50858;TX 825;Tyrphostin 23
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 49.69 |
TPSA : | 88.04 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.53 cm/s |
Log Po/w (iLOGP) : | 1.08 |
Log Po/w (XLOGP3) : | 1.27 |
Log Po/w (WLOGP) : | 1.42 |
Log Po/w (MLOGP) : | 0.11 |
Log Po/w (SILICOS-IT) : | 1.06 |
Consensus Log Po/w : | 0.99 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.05 |
Solubility : | 1.68 mg/ml ; 0.00901 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.72 |
Solubility : | 0.356 mg/ml ; 0.00191 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.51 |
Solubility : | 5.74 mg/ml ; 0.0308 mol/l |
Class : | Soluble |
PAINS : | 2.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.99 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P501-P260-P270-P264-P308+P311-P405 | UN#: | N/A |
Hazard Statements: | H371-H373 | 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 |
---|---|---|
94% | With sodium hydroxide In methanol; ethyl acetate | Example 12 Preparation of 2-(3,4-Dihydroxy-benzylidene)-malononitrile A mixture of 3,4-Bis-methoxymethoxy-benzaldehyde (1.0 mmol), malononitrile (1.0 mmol), and NaOH (2 mg) in 5 mL of MeOH was stirred for 24 at room temperature. After solvent removal, the residue was dissolved in EtOAc and filtered through a silica pad. Solvent was evaporated to afford condensation product, 2-(3,4-bis-methoxymethoxy-benzylidene)-malononitrile, as a yellow solid (yield 94percent). 1H-NMR (300 MHz, CDCl3) δ (ppm) 7.86 (s, 1H), 7.68 (s, 1H), 7.53 (d, J=9 Hz, 1H), 7.29 (d, J=9 Hz, 1H), 5.35 (s, 2H), 5.28 (s, 2H), 3.54 (s, 3H), 3.53 (s, 3H). 13C-NMR (75 MHz) δ (ppm) 168.1,167.6, 149.8,147.9, 134.6,127.7, 126.1,121.0, 118.8, 116.8, 96.0, 95.5, 56.9, 56.8. |