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. : | 912444-00-9 | MDL No. : | MFCD16661059 |
Formula : | C13H16N4O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JNAHVYVRKWKWKQ-CYBMUJFWSA-N |
M.W : | 244.29 | Pubchem ID : | 11960529 |
Synonyms : |
ABT-888;NSC 737664
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.38 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 72.87 |
TPSA : | 83.8 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.45 cm/s |
Log Po/w (iLOGP) : | 1.87 |
Log Po/w (XLOGP3) : | 0.48 |
Log Po/w (WLOGP) : | 0.77 |
Log Po/w (MLOGP) : | 0.81 |
Log Po/w (SILICOS-IT) : | 2.08 |
Consensus Log Po/w : | 1.2 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.9 |
Solubility : | 3.11 mg/ml ; 0.0127 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.81 |
Solubility : | 3.79 mg/ml ; 0.0155 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -4.04 |
Solubility : | 0.0221 mg/ml ; 0.0000904 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.62 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H302-H317 | 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 |
---|---|---|
85.7% | With (-)-di-p-toluoyl-L-tartaric acid In methanol at 40℃; | (2-methylpyrrolidin-2-yl) -1H-benzimidazole-4-carboxamide (0.0246 mol) was detected and found to contain 70percent 2 - ((R) -2-methylpyrrole Alkyl-2-yl) -lH-benzimidazole-4-carboxamide,Add anhydrous methanol 80ml,Stirring and heating to dissolve,Cooling to about 40 ,A solution of 13.5 g (0.0,345 mol) of (-)-di-p-toluoyl-L-tartaric acid(anhydrous) was added to 100 ml of anhydrous methanol,Soon precipitation of white products,Stirring for about 2 hours,filter,The filter cake was washed with anhydrous methanol,Filter cake without drying,Added to 80 ml of water,Stir,With alkali neutralization,Began to clear,And then precipitating the solid product,After stirring for 4 hours,Filter,Filter cake washed three times,Vacuum drying,(R) -2- (2-methylpyrrolidin-2-yl) -1H-benzimidazole-4-carboxamide, 3.6 g of HPLC, 99.7percent by HPLC and 99.8percent of chiral purity.Yield 85.7percent. |
A516702[ 912445-05-7 ]
(R)-2-(2-Methylpyrrolidin-2-yl)-1H-benzo[d]imidazole-7-carboxamide dihydrochloride
Reason: Free-salt