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CAS No. : | 26286-51-1 | MDL No. : | MFCD13689003 |
Formula : | C10H9N3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | TWNQAHMNBIOXCZ-UHFFFAOYSA-N |
M.W : | 203.20 | Pubchem ID : | 56776534 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 57.35 |
TPSA : | 63.64 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) : | -6.19 cm/s |
Log Po/w (iLOGP) : | 1.55 |
Log Po/w (XLOGP3) : | 1.9 |
Log Po/w (WLOGP) : | 2.09 |
Log Po/w (MLOGP) : | 1.35 |
Log Po/w (SILICOS-IT) : | -0.24 |
Consensus Log Po/w : | 1.33 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.71 |
Solubility : | 0.398 mg/ml ; 0.00196 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.86 |
Solubility : | 0.281 mg/ml ; 0.00138 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.7 |
Solubility : | 0.405 mg/ml ; 0.002 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.38 |
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 |
---|---|---|
98% | With palladium 10% on activated carbon; hydrazine hydrate; In ethanol; for 1.0h;Reflux; | Palladium-carbon 10% was added portion-wise during 10 min toa hot solution of 4 (4.52 g, 22.2 mmol) in dry ethanol (40 mL)containing hydrazine monohydrate (5.4 mL, 111 mmol). Themixture was heated under reflux for 1 h. The hot solution wasfiltered on a celite pad and the filtrate was evaporated under vacuum.The compound is obtained as yellow oil (98% yield). C10H11N3.MW: 173.21 g/mol. Mp 132-133 C. 1H NMR δ (ppm, 300 MHz,DMSO-d6) 2.09 (s, 3H, CH3), 4.88 (s, 2H, NH2), 6.62 (td, 1H, CH-C,J6 Hz), 6.87 (dd, 1H, CH-C-NH2, J9 Hz), 6.92 (d, 1H, CH-N,J3 Hz), 6.98 (dd, 1H, CH-C-N, J6 Hz), 7.04 (d, 1H, CH-N), 7.14(td, 1H, CH-C, J6 Hz). 13C NMR δ (ppm, 75 MHz, DMSO-d6) 13.17,116.20, 116.61, 121.17, 121.90, 127.85, 128.30, 129.96, 144.74, 144.92.MS (ESI+ , QTof, m/z): 173.8 [M+H]+. |
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