Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 342639-96-7 | MDL No. : | MFCD30182306 |
Formula : | C13H12N6O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NDJJEQIMIJJCLL-UHFFFAOYSA-N |
M.W : | 284.27 | Pubchem ID : | 69894253 |
Synonyms : |
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 15 |
Fraction Csp3 : | 0.08 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 81.56 |
TPSA : | 111.45 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.86 cm/s |
Log Po/w (iLOGP) : | 1.25 |
Log Po/w (XLOGP3) : | 3.06 |
Log Po/w (WLOGP) : | 2.46 |
Log Po/w (MLOGP) : | 1.63 |
Log Po/w (SILICOS-IT) : | -0.3 |
Consensus Log Po/w : | 1.62 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.79 |
Solubility : | 0.0456 mg/ml ; 0.00016 mol/l |
Class : | Soluble |
Log S (Ali) : | -5.07 |
Solubility : | 0.00244 mg/ml ; 0.00000857 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.92 |
Solubility : | 0.00339 mg/ml ; 0.0000119 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.89 |
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 |
---|---|---|
82% | Stage #1: at 25℃; for 1 h; Stage #2: With water In methanol for 1 h; |
EXAMPLE 3 Preparation of 2-(1H-5-indazolylamino)-6-methyl amino-3-nitropyridine To the solution of methanol with 40percent methylamine (20 ml) was added 2-(1H-5-indazolylamino)-6-methoxy-3-nitropyridine (1 g) obtained by the example 1, and the solution was reacted at 25° C. for 1 hr.. The reaction mixture was added H2O (20 ml) slowly and stirred for 1 hr.. The reaction mixture was filtered, washed with 30percent aqueous methanol solution (5 ml) and then obtained a solid product.. The solid product was dried at 50-60° C. in vacuo to obtain the desired compound (0.82 g, 82percent). [00070] m.p.: 238240° C. [00071] 1H-NMR (DMSO-d6), ppm: δ 2.86(d, 3H), 6.09(d, 1H), 7.51(d, 1H), 7.57 (d, 1H), 8.05(t, 2H), 8.24 (d, 2H),10.97(s, 1H), 13.05 (br s, 1H) |