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CAS No. : | 32692-19-6 | MDL No. : | MFCD00005709 |
Formula : | C8H8N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WJQWYAJTPPYORB-UHFFFAOYSA-N |
M.W : | 164.16 | Pubchem ID : | 36219 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 50.36 |
TPSA : | 57.85 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) : | -5.83 cm/s |
Log Po/w (iLOGP) : | 1.39 |
Log Po/w (XLOGP3) : | 2.07 |
Log Po/w (WLOGP) : | 0.99 |
Log Po/w (MLOGP) : | 1.36 |
Log Po/w (SILICOS-IT) : | -0.04 |
Consensus Log Po/w : | 1.16 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.47 |
Solubility : | 0.562 mg/ml ; 0.00342 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.91 |
Solubility : | 0.2 mg/ml ; 0.00122 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.37 |
Solubility : | 0.697 mg/ml ; 0.00425 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 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: | 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 |
---|---|---|
97.43% | With hydrogenchloride In ethanol; water at 5℃; Reflux | To a stirred solution of 5-Nitro N-acetyl Indoline (5 g , 31mmol) in ethanol (50 ml ), 30percent aq HCl (10ml ) was added at 50C .The reaction mixture was heated under reflux for 2 h.Reaction mixture was cooled to room temperature and solvent was evaporated under reduced pressure. Residue was basifed with ammonium hydroxide ( pH 9) solution , filtered and dried to afford the product as a yellow solid (3.8 g , 97.43 percent). MS = m/z 164 [M+l]. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
54% | With borane-THF In tetrahydrofuran at 0℃; for 0.5 h; Heating / reflux | Example 67 5-Nitro-indoline (2) A suspension of compound 1 (5 g, 28.1 mmol) in THF (10 mL) was treated with a BH3-THF complex (84 mL, 84 mmol, 1.0 M in THF) and the resulting brown red suspension was refluxed overnight. The reaction was cooled in an ice-bath and methanol (125 mL) was added resulting in orange/red solution which was stirred for half an hour and then concentrated. Methanol (200 mL) was added again and the solution was refluxed for 2 hrs and then concentrated. The residue was subjected to a large silica gel filter with methanol as eluent resulting in a brown solid (2.5 g, 54percent yield). 1H-NMR (DMSO-d6) δ 7.90 (dd, J=8.7, 2.4 Hz, 1H), 7.83 (s, 1H), 7.26 (s, 1H), 6.44 (d, J=8.7 Hz, 1H), 3.66 (t, J=9.0 Hz, 2H), 3.04 (t, J=9.0 Hz, 2H). |
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