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CAS No. : | 21901-18-8 | MDL No. : | MFCD00955770 |
Formula : | C6H6N2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HZCWTTHQRMHIIE-UHFFFAOYSA-N |
M.W : | 154.12 | Pubchem ID : | 345370 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 40.85 |
TPSA : | 78.68 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) : | -7.13 cm/s |
Log Po/w (iLOGP) : | 0.76 |
Log Po/w (XLOGP3) : | 0.16 |
Log Po/w (WLOGP) : | 0.59 |
Log Po/w (MLOGP) : | -0.51 |
Log Po/w (SILICOS-IT) : | -0.19 |
Consensus Log Po/w : | 0.16 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.23 |
Solubility : | 8.99 mg/ml ; 0.0583 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.37 |
Solubility : | 6.58 mg/ml ; 0.0427 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.69 |
Solubility : | 3.18 mg/ml ; 0.0207 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.94 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
97.6% | at 0℃; Reflux | Synthesis of the compound 9 The compound 8 (11 g, 0.072mol) was added into 150 mL of water, a concentrated sulphuric acid (11mL) was slowly added with agitation and cooled to 0°C in an ice bath. Sodium nitrite (9 g, 0.130 mol) was dissolved in 20mL of water and the solution was added slowly beneath the liquid surface of the reaction solution via a long stem funnel. The reaction was run at room temperature for 2 h and was boiled up until end of the reaction marked by no further emission of a brown gas was observed. Then the reaction solution was cooled, filtered, and dried to obtain 10.8 g of the compound 9 with a yield of 97.6percent. The melting point is 222.3-222.6°C (water)(being in consistent with that disclosed in reference), 231.6-231.8°C(ethanol). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75.3% | for 4 h; Reflux | Synthesis of the compound 10 The compound 9 (13g, 0.084mol) was added into 50mL of phosphorus oxychloride, the mixture was heated under reflux for 4 h, and distilled to remove excessive phosphorus oxychloride. The resulted product was recrystallized in 50mL of ethanol (75percent) to yield 11 g of a white solid product with yield of 75.3percent. The melting point: 51.7-52.1 °C(ethanol) (M.P. 52.0-52.9 °C was reported in reference)[J.O.C., 1955, 20, 1729-1731]. |
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