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CAS No. : | 6854-07-5 | MDL No. : | MFCD05669267 |
Formula : | C6H4N2O5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JVLVOEQOJYFQKR-UHFFFAOYSA-N |
M.W : | 184.11 | Pubchem ID : | 5122079 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 42.04 |
TPSA : | 116.24 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) : | -6.9 cm/s |
Log Po/w (iLOGP) : | -0.21 |
Log Po/w (XLOGP3) : | 0.74 |
Log Po/w (WLOGP) : | 0.39 |
Log Po/w (MLOGP) : | -2.28 |
Log Po/w (SILICOS-IT) : | -1.81 |
Consensus Log Po/w : | -0.63 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.66 |
Solubility : | 4.05 mg/ml ; 0.022 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.76 |
Solubility : | 0.32 mg/ml ; 0.00174 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -0.2 |
Solubility : | 115.0 mg/ml ; 0.624 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.89 |
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 |
---|---|---|
75% | at 20℃; for 2 h; Heating / reflux | A suspension of Part A(l) compound (7.0 g, 38 mmol) in phosphorus oxychloride (20 mL) was heated at reflux for 2 h, cooled to RT, and added slowly to H2O (100 mL) with stirring, maintaining the temperature below 40'C with added ice. Following addition, the mixture was stirred at RT for 30 min, whereupon a precipitate formed. The mixture was extracted with Et2O/THF (2:1, 2 x 200 mL), and the combined organic extracts were washed with brine (100 mL), dried over Na2SO4, and concentrated to give an oily yellow solid. The crude product was taken up in hot Et2O/hexane (1:1, 200 mL), filtered, and the filtrate was concentrated to give title compound (5.78 g, 75percent) as a yellow solid (mp 140-141°C, lit mp 142-143°C). |
68% | With thionyl chloride In N,N-dimethyl-formamide at 80℃; for 1 h; | b) 2-Chloro-5-nitro-nicotinic acid 2-Hydroxy-5-nitro-nicotinic acid (2.7 mmol) in a mixture of NJV- dimethylformamide (2.7 mmol) and thionyl chloride (5 ml) was heated at 80 0C for 1 h. The mixture was allowed to cool and concentrated in vacuo. To the resulting residue was added ice-water (20 ml) and with vigorous stirring a precipitate formed. The precipitate was filtered off and dried in a vacuum oven to give a white solid (68percent).ESIMS: M-I: found 201 ; expected 201; and1H NMR (300 MHz, DMSO) ? 9.30 (IH, d, H-4), 8.83 (IH, d, H-6). |
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