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CAS No. : | 354512-22-4 | MDL No. : | MFCD09038015 |
Formula : | C8H7NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XZFQLZGPDRXXHV-UHFFFAOYSA-N |
M.W : | 181.15 | Pubchem ID : | 12137088 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 47.14 |
TPSA : | 72.12 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 : | No |
Log Kp (skin permeation) : | -6.57 cm/s |
Log Po/w (iLOGP) : | 1.24 |
Log Po/w (XLOGP3) : | 1.18 |
Log Po/w (WLOGP) : | 1.42 |
Log Po/w (MLOGP) : | 0.03 |
Log Po/w (SILICOS-IT) : | -0.17 |
Consensus Log Po/w : | 0.74 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.85 |
Solubility : | 2.56 mg/ml ; 0.0141 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.29 |
Solubility : | 0.929 mg/ml ; 0.00513 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.85 |
Solubility : | 2.54 mg/ml ; 0.014 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.98 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
76% | With dipyridinium dichromate In dichloromethane at 10 - 20℃; for 3 h; | [0095] Step 3. To a solution of (3-methoxy-5-nitrophenyl)methanol (75 g, 0.41 mol) in CH2C12 (1.5 L) was added pyridinium dichromate (382 g, 1.02 mol) and silica gel (382 g) below 10 °C. After stirring at room temperature for 3 h, TLC analysis showed the starting material was consumed completely (3: 1 petroleum/ethyl acetate, Rf 0.6). The mixture was purified by flash column chromatography using CH2C12 to afford 3-methoxy-5-nitrobenzaldehyde as a yellow solid (170 g, 76percent, 3 batches). |