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[ CAS No. 912444-00-9 ] {[proInfo.proName]}

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Chemical Structure| 912444-00-9
Chemical Structure| 912444-00-9
Structure of 912444-00-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 912444-00-9 ]

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

Calculated chemistry of [ 912444-00-9 ]

Physicochemical Properties

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

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.62

Safety of [ 912444-00-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 912444-00-9 ]

* 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.

  • Upstream synthesis route of [ 912444-00-9 ]
  • Downstream synthetic route of [ 912444-00-9 ]

[ 912444-00-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 912443-99-3 ]
  • [ 912444-00-9 ]
YieldReaction ConditionsOperation 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.
Reference: [1] Patent: CN106432195, 2017, A, . Location in patent: Paragraph 0040-0050
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(R)-2-(2-Methylpyrrolidin-2-yl)-1H-benzo[d]imidazole-7-carboxamide dihydrochloride

Reason: Free-salt