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CAS No. : | 273-97-2 | MDL No. : | MFCD13175183 |
Formula : | C6H4N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QNNHQVPFZIFNFK-UHFFFAOYSA-N |
M.W : | 120.11 | Pubchem ID : | 10103159 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 31.8 |
TPSA : | 38.92 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) : | -6.3 cm/s |
Log Po/w (iLOGP) : | 1.35 |
Log Po/w (XLOGP3) : | 1.03 |
Log Po/w (WLOGP) : | 1.22 |
Log Po/w (MLOGP) : | 0.16 |
Log Po/w (SILICOS-IT) : | 1.54 |
Consensus Log Po/w : | 1.06 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.97 |
Solubility : | 1.28 mg/ml ; 0.0106 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.44 |
Solubility : | 4.39 mg/ml ; 0.0365 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.49 |
Solubility : | 0.387 mg/ml ; 0.00322 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.11 |
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 |
---|---|---|
68% | at 160℃; Inert atmosphere | To a solution of 2-amino-3-hydroxypyridine (90.1 mmol) in triethylorthoformate (720.7 mmol) was added p-toluenesulphonic acid (4.50 mmol) and the mixture was stirred under nitrogen at 160 °C overnight. The triethylorthoformate was removed in vacuo and the crude material was purified by column chromatography, eluting with cyclohexane/ethyl acetate 5percent-40percent to give the title compound as a beige solid (68percent). LRMS [M + H] 121.1 m/z; 1H NMR (DMSO, 400 MHz) δ 9.04 (s, 1H), 8.58 (dd, J = 4.8, 1.4 Hz,1H), 8.26 (dd, J = 8.2, 1.4 Hz, 1H), 7.50 (dd, J = 8.2, 4.8 Hz, 1H), 6.41 (s, 2H); 13C NMR (DMSO, 101 MHz) δ 157.7, 154.5, 147.1, 142.0, 121.5, 120.1. |
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