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. : | 398493-79-3 | MDL No. : | MFCD16038900 |
Formula : | C28H35N7O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OBWNXGOQPLDDPS-UHFFFAOYSA-N |
M.W : | 501.62 | Pubchem ID : | 11249084 |
Synonyms : |
|
Num. heavy atoms : | 37 |
Num. arom. heavy atoms : | 17 |
Fraction Csp3 : | 0.39 |
Num. rotatable bonds : | 9 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 157.46 |
TPSA : | 96.6 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -7.09 cm/s |
Log Po/w (iLOGP) : | 2.9 |
Log Po/w (XLOGP3) : | 3.2 |
Log Po/w (WLOGP) : | 2.26 |
Log Po/w (MLOGP) : | 2.57 |
Log Po/w (SILICOS-IT) : | 3.25 |
Consensus Log Po/w : | 2.84 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.71 |
Solubility : | 0.00973 mg/ml ; 0.0000194 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.9 |
Solubility : | 0.00631 mg/ml ; 0.0000126 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -7.73 |
Solubility : | 0.00000932 mg/ml ; 0.0000000186 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.02 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
83% | With triethylamine In methanol at 30℃; for 3h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1.1: MeONa / toluene / 3 h / 80 °C 1.2: 83 percent / aq. HCl / 2 h / 22 °C 2.1: 31 percent / hydrazine dihydrochloride / ethanol / 3 h / 60 °C 3.1: 72 percent / DIEA / tetrahydrofuran / 0 - 20 °C 4.1: 20 g / DIEA / tetrahydrofuran / 17 h / 20 - 40 °C 5.1: HCl / dioxane; CH2Cl2 / 24 h / 20 °C 6.1: 14.4 g / DIEA / CH2Cl2 / 18 h / 20 °C 7.1: 83 percent / Et3N / methanol / 3 h / 30 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: 20 g / DIEA / tetrahydrofuran / 17 h / 20 - 40 °C 2: HCl / dioxane; CH2Cl2 / 24 h / 20 °C 3: 14.4 g / DIEA / CH2Cl2 / 18 h / 20 °C 4: 83 percent / Et3N / methanol / 3 h / 30 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: HCl / dioxane; CH2Cl2 / 24 h / 20 °C 2: 14.4 g / DIEA / CH2Cl2 / 18 h / 20 °C 3: 83 percent / Et3N / methanol / 3 h / 30 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 14.4 g / DIEA / CH2Cl2 / 18 h / 20 °C 2: 83 percent / Et3N / methanol / 3 h / 30 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 9 steps 1.1: H2SO4 / 7 h / Heating 2.1: 88 percent / aq. NaHCO3 / CH2Cl2 / 24 h / 22 °C 3.1: MeONa / toluene / 3 h / 80 °C 3.2: 83 percent / aq. HCl / 2 h / 22 °C 4.1: 31 percent / hydrazine dihydrochloride / ethanol / 3 h / 60 °C 5.1: 72 percent / DIEA / tetrahydrofuran / 0 - 20 °C 6.1: 20 g / DIEA / tetrahydrofuran / 17 h / 20 - 40 °C 7.1: HCl / dioxane; CH2Cl2 / 24 h / 20 °C 8.1: 14.4 g / DIEA / CH2Cl2 / 18 h / 20 °C 9.1: 83 percent / Et3N / methanol / 3 h / 30 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 8 steps 1.1: 88 percent / aq. NaHCO3 / CH2Cl2 / 24 h / 22 °C 2.1: MeONa / toluene / 3 h / 80 °C 2.2: 83 percent / aq. HCl / 2 h / 22 °C 3.1: 31 percent / hydrazine dihydrochloride / ethanol / 3 h / 60 °C 4.1: 72 percent / DIEA / tetrahydrofuran / 0 - 20 °C 5.1: 20 g / DIEA / tetrahydrofuran / 17 h / 20 - 40 °C 6.1: HCl / dioxane; CH2Cl2 / 24 h / 20 °C 7.1: 14.4 g / DIEA / CH2Cl2 / 18 h / 20 °C 8.1: 83 percent / Et3N / methanol / 3 h / 30 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: oxalyl chloride; DMF / CH2Cl2 / 6.5 h / Heating 2: 20 g / DIEA / tetrahydrofuran / 17 h / 20 - 40 °C 3: HCl / dioxane; CH2Cl2 / 24 h / 20 °C 4: 14.4 g / DIEA / CH2Cl2 / 18 h / 20 °C 5: 83 percent / Et3N / methanol / 3 h / 30 °C |