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CAS No. : | 1256805-54-5 | MDL No. : | MFCD18257796 |
Formula : | C6H7ClN2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DOTGSGJAEQKRLN-UHFFFAOYSA-N |
M.W : | 158.59 | Pubchem ID : | 82652129 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 40.14 |
TPSA : | 48.14 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) : | -6.49 cm/s |
Log Po/w (iLOGP) : | 1.56 |
Log Po/w (XLOGP3) : | 1.1 |
Log Po/w (WLOGP) : | 1.33 |
Log Po/w (MLOGP) : | 0.14 |
Log Po/w (SILICOS-IT) : | 1.27 |
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) : | -1.89 |
Solubility : | 2.02 mg/ml ; 0.0128 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.7 |
Solubility : | 3.14 mg/ml ; 0.0198 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.4 |
Solubility : | 0.636 mg/ml ; 0.00401 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.91 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H302-H312-H332 | 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 |
---|---|---|
89% | With iron; ammonium chloride In ethanol; water at 80℃; for 18 h; | A mixture of 2-chloro-4-methoxy-5-nitropyridine (208 mg, 1.10 mmol), ammonium chloride (295 mg, 5.52 mmol) and iron powder (246mg, 4.4immol) in ethanol (5mL) and water (0.5mL) was heated at 80 oC for 18 h. The mixture was cooled and filtered through a Celite cartridge and washed through with methanol. The combined filtrate and washing was evaporated, and the residue partitioned between DCM (10 mL)and water (10 mL), the organic phase was washed further with water (10 mL), and the aqueous washes were combined and extracted with DCM (3 x 5 mL). The organic extracts were combined and filtered through a hydrophobic fit, and the solvent was removed by evaporation to give the product as an off-white solid (155 mg, 89percent). ‘H NMR (400 MHz, CDC13): ö 7.73 (s, 1H); 6.71 (s, 1H); 3.90 (s, 3 H); 3.71 (s, 2H). |
69% | at 90℃; for 1 h; | To a suspension of 2-chloro-4-methoxy-5-nitropyridine (300 mg, 1.59 mmol), prepared according to a literature procedure (PCT Int. Appl. (2003), WO 2003080610 Al 20031002) in EtOH (3 mL) was added SnCl2.2H20 (1.44g, 6.36 mmol) and the the mixture heated at 90°C for lhr. The solvents were evaporated and the residue partitioned between 3M NaOH (50 mL) and DCM (lOOmL). The phases were separated and the organic phase was washed with brine (20 mL), dried (Na2SC>4), the mixture filtered and the filtrate evaporated to dryness to afford the title compound as a yellow oil (174 mg, 69percent); m z=158.9, 160.8 (MH)+. |
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