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CAS No. : | 1072433-59-0 | MDL No. : | MFCD11977535 |
Formula : | C8H7IN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SGYVAWASNYRGPR-UHFFFAOYSA-N |
M.W : | 258.06 | Pubchem ID : | 45789810 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 53.71 |
TPSA : | 17.82 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) : | -6.3 cm/s |
Log Po/w (iLOGP) : | 1.99 |
Log Po/w (XLOGP3) : | 2.22 |
Log Po/w (WLOGP) : | 2.18 |
Log Po/w (MLOGP) : | 2.34 |
Log Po/w (SILICOS-IT) : | 2.4 |
Consensus Log Po/w : | 2.23 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.44 |
Solubility : | 0.0928 mg/ml ; 0.00036 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.23 |
Solubility : | 1.52 mg/ml ; 0.0059 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.43 |
Solubility : | 0.0968 mg/ml ; 0.000375 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.9 |
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 |
---|---|---|
54% | Stage #1: With sulfuric acid; sodium nitrite In water at 0℃; for 0.166667 h; Stage #2: With sodium iodide In water at 0 - 90℃; for 0.333333 h; |
Method s: 5-iodo-l-methyl-lH-indazole; [00138] To l-Methyl-lH-indazol-5-amine (500 mg, 3.40 mmol) in a mixture of concentrated sulfuric acid (1.3 ml) and water <n="49"/>(5.5 ml) cooled down to 00C, was added dropwise a solution of sodium nitrite (258 mg, 3.74 mmol) in water (0.5 ml) . The reaction mixture was stirred at 00C for 10 minutes then added dropwise to a solution of sodium iodide (1.5 g) in water (4.5 ml) cooled to 00C. After complete addition, the reaction mixture was heated to 900C for an additional 20 minutes. The resultant mixture was basified with a diluted solution of sodium hydroxide and extracted with ethylacetate . The organic phase was washed further with brine, dried over magnesium sulfate and concentrated in vacuo. The residue was purified on silica gel by flash column chromatography eluting with 20percent EtOAc in petroleum ether to afford the title compound (475 mg, 54percent yield). 1H NMR (DMSO D6, 400 MHz) 4.03 (3H, s) , 7.52 (IH, d) , 7.63 (IH, dd) , 7.99 (IH, s), 8.17 (IH, s) . |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With tert.-butylnitrite In tetrahydrofuran for 1 h; Reflux | General procedure: A mixture of 3-amino-1-methyl-1H-indazole 2 (3.0 mmol) and tert-butyl nitrite (1.0 mL, 8.1 mmol, 2.7 equiv) in THF (12.0 mL) was heated to reflux for 1 h. The mixture was cooled to rt and then concentrated. H2O (10.0 mL) and EtOAc (20.0 mL) were added to the residue. The organic layer was washed with H2O (10.0 mL), brine (10.0 mL), dried over Na2SO4, filtered, and concentrated in vacuo. The residue was subjected to silica-gel chromatography by using Et2O/hexanes (1:4) as eluent to give the product 3.#10; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52.19% | Stage #1: With sodium hydride In tetrahydrofuran; mineral oil at 0℃; for 0.333333 h; Stage #2: at 0 - 20℃; for 2 h; |
A suspended solution of NaH in (0.220 g, 5.53 mmol) Dry THE (10 ml) was cooled to0 00 and then compound 5-lodo-1H-indazole (0.900 g, 3.688 mmol) in THE (2 ml) was added to the reaction mixture under cooling. At the same temperature, reaction mixture was stirred for 20mm; Mel (1.0 g, 7.399 mmol) was added to the reaction mixture at 0 00 Reaction Mixture was stirred at room temperature for 2h. Thereaction mixture was quenched with ice and extracted with ethyl acetate. The organic layer was washed with water and brine, dried over Na2SO4 and concentrated under reduced pressure, The product was purified by column chromatography to yield the title compound (0.600 g, 52.19percent) as a off white solid. LCMS: (M+2) = 259 |