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. : | 1146629-77-7 | MDL No. : | MFCD28975987 |
Formula : | C15H17N5O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CPGIWDOJHYCMRW-UHFFFAOYSA-N |
M.W : | 299.33 | Pubchem ID : | 57868869 |
Synonyms : |
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 14 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 81.43 |
TPSA : | 85.69 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) : | -6.78 cm/s |
Log Po/w (iLOGP) : | 2.17 |
Log Po/w (XLOGP3) : | 1.89 |
Log Po/w (WLOGP) : | 2.22 |
Log Po/w (MLOGP) : | 0.88 |
Log Po/w (SILICOS-IT) : | 1.97 |
Consensus Log Po/w : | 1.83 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.03 |
Solubility : | 0.281 mg/ml ; 0.000939 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.31 |
Solubility : | 0.146 mg/ml ; 0.000488 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.36 |
Solubility : | 0.013 mg/ml ; 0.0000435 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.66 |
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 |
---|---|---|
82.27% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In 1,4-dioxane; water for 14 h; Heating | (4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate (10 g; Formula V), water (50 mL), and potassium carbonate (15.5 g) were added into a reaction vessel at ambient temperature. 4-(4,4,5,5-Tetramethyl-l,3,2-dioxaborolan-2-yl)-lH- pyrazole (8.7 g; Formula VIII), 1,4-dioxane (100 mL), and tetrakis(triphenylphosphine)palladium(0) (0.08 g) were added to the reaction mixture. The reaction mixture was heated to a temperature of 80°C to 85°C, and then stirred at the same temperature for 14 hours. The progress of the reaction was monitored by thin layer chromatography. On completion, ethyl acetate (100 mL) was added to the reaction mixture. The contents were stirred for 1 hour,then filtered through a Hyflo, and then washed with ethyl acetate (40 mL). The organic layer was separated, and then concentrated under reduced pressure to obtain [4-(lH-pyrazol-4-yl)-7H-pyrrolo[2,3- d]pyrimidin-7-yl]methyl pivalate. Yield: 82.27percent |
[ 1146629-75-5 ]
(4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl pivalate
Similarity: 0.74
[ 849067-96-5 ]
Methyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate
Similarity: 0.63
[ 808137-94-2 ]
Methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
Similarity: 0.62
[ 1146629-75-5 ]
(4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl pivalate
Similarity: 0.74
[ 144657-66-9 ]
tert-Butyl 3-formyl-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
Similarity: 0.64
[ 849067-96-5 ]
Methyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate
Similarity: 0.63
[ 808137-94-2 ]
Methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
Similarity: 0.62
[ 872355-55-0 ]
6-Methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
Similarity: 0.62
[ 321533-62-4 ]
Methyl 6-(1H-pyrazol-1-yl)nicotinate
Similarity: 0.58
[ 886444-10-6 ]
Methyl 4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoate
Similarity: 0.52
[ 69722-29-8 ]
Ethyl 5-amino-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylate
Similarity: 0.51
[ 1536648-98-2 ]
Ethyl 1-(6-bromopyridin-2-yl)-5-methyl-1H-pyrazole-4-carboxylate
Similarity: 0.51
[ 98700-53-9 ]
1,5-Diphenyl-1H-pyrazole-4-carboxylic acid
Similarity: 0.51