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CAS No. : | 669050-70-8 | MDL No. : | MFCD06738279 |
Formula : | C8H6N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FPJXNCKSPFGQGC-UHFFFAOYSA-N |
M.W : | 146.15 | Pubchem ID : | 45083569 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 41.48 |
TPSA : | 45.75 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) : | -6.47 cm/s |
Log Po/w (iLOGP) : | 0.73 |
Log Po/w (XLOGP3) : | 1.02 |
Log Po/w (WLOGP) : | 1.38 |
Log Po/w (MLOGP) : | 0.49 |
Log Po/w (SILICOS-IT) : | 2.17 |
Consensus Log Po/w : | 1.16 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.93 |
Solubility : | 1.72 mg/ml ; 0.0118 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.57 |
Solubility : | 3.93 mg/ml ; 0.0269 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.84 |
Solubility : | 0.213 mg/ml ; 0.00146 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.16 |
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 |
---|---|---|
70% | Stage #1: With Dess-Martin periodane In tetrahydrofuran at 20℃; Stage #2: With sodium hydrogencarbonate In tetrahydrofuran; water; ethyl acetate |
Synthesis of lH-IndazoIe-4-carbaIdehyde (12i): The alcohol obtained above (54 mg, 0.36 mmol) was dissolved in 3 mL of THF, and then Dess-Martin periodinine (247 mg, 0.58 mmol) was added. The reaction mixture was stirred at room temperature overnight and quenched with Na2S2O3 (2.0 M) solution. The mixture was extracted with ethyl acetate, and the combined organic layers were combined and washed with saturated NaHCO3 solution, brine, and dried over MgSO4. Solvent was then removed and the residue was purified by column chromatography (75percent ethyl acetate/hexanes). The product (37 mg, 70percent) was obtained as a white solid. MS (ES) M+H expected = 147.1, found = 147.2 |