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CAS No. : | 20357-22-6 | MDL No. : | MFCD08669895 |
Formula : | C8H7NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FDYADQPZUDULNK-UHFFFAOYSA-N |
M.W : | 165.15 | Pubchem ID : | 590446 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 45.62 |
TPSA : | 62.89 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.14 cm/s |
Log Po/w (iLOGP) : | 1.19 |
Log Po/w (XLOGP3) : | 1.64 |
Log Po/w (WLOGP) : | 1.72 |
Log Po/w (MLOGP) : | 0.59 |
Log Po/w (SILICOS-IT) : | 0.28 |
Consensus Log Po/w : | 1.08 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.14 |
Solubility : | 1.21 mg/ml ; 0.00733 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.57 |
Solubility : | 0.441 mg/ml ; 0.00267 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.11 |
Solubility : | 1.29 mg/ml ; 0.00783 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.66 |
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 |
---|---|---|
65.5% | With dipyridinium dichromate In dichloromethane at 20℃; Molecular sieve | (4-Methyl-2-nitrophenyl)methanol D139 (1.028 g, 6.15 mmol), pyridinium dichromate (3.47 g, 9.22 mmol) + molecular sieves (7 g, 6.15 mmol) in dry dichloromethane (DCM) (14 ml.) was stirred under argon at RT. overnight. The reaction mixture was filtered by silica/kieselguhr (1 :1 ) and extracted with water and DCM. Organic layers were combined and evaporated to give a pale yellow solid which was used without further purification (0.665 g, 65.5percent).1H-NMR (CDCI3): 52.54 (s, 3H), 7.57 - 7.6 (m, 1 H), 7.86-7.9 (m, 2H), 10.49 (s,1 H). LC/MS Retention time = 3.01 min. (100percent) (no ionisation) |