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CAS No. : | 20734-71-8 | MDL No. : | MFCD18398400 |
Formula : | C7H7NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | N/A |
M.W : | 169.13 g/mol | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 43.78 |
TPSA : | 75.28 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) : | -5.83 cm/s |
Log Po/w (iLOGP) : | 1.21 |
Log Po/w (XLOGP3) : | 2.11 |
Log Po/w (WLOGP) : | 1.31 |
Log Po/w (MLOGP) : | 0.05 |
Log Po/w (SILICOS-IT) : | -0.8 |
Consensus Log Po/w : | 0.78 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.46 |
Solubility : | 0.592 mg/ml ; 0.0035 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.32 |
Solubility : | 0.0807 mg/ml ; 0.000477 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.32 |
Solubility : | 8.0 mg/ml ; 0.0473 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.09 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501 | UN#: | |
Hazard Statements: | H302-H312-H332 | Packing Group: | |
GHS Pictogram: |
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* 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 |
---|---|---|
29% | With nitric acid In dichloromethane at -20 - 20℃; for 2 h; | Fuming HNO3 (0.34 mL, 0.008 mmol) was carefully added to a mixture of 2-methoxyphenol (0.886 mL, 0.008 mmol) in anhydrous DCM (10 mL) at -20° C. After stirring for 2 h at RT, the mixture was concentrated under vacuum. Chromatography (10-30percent EtOAc/hexanes) provided 9A12 (400 mg, 29percent) and 2-methoxy-3-nitrophenol (400 mg, 29percent). |