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[ CAS No. 99459-47-9 ] {[proInfo.proName]}

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Chemical Structure| 99459-47-9
Chemical Structure| 99459-47-9
Structure of 99459-47-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 99459-47-9 ]

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Product Details of [ 99459-47-9 ]

CAS No. :99459-47-9 MDL No. :MFCD03368381
Formula : C9H8N2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZCDFRCAJGXZHBJ-UHFFFAOYSA-N
M.W : 176.17 Pubchem ID :1516859
Synonyms :
Chemical Name :5-Methyl-1H-benzo[d]imidazole-2-carboxylic acid

Calculated chemistry of [ 99459-47-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.02
TPSA : 65.98 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.73
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 1.57
Log Po/w (MLOGP) : 0.9
Log Po/w (SILICOS-IT) : 1.82
Consensus Log Po/w : 1.27

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.21
Solubility : 1.09 mg/ml ; 0.00616 mol/l
Class : Soluble
Log S (Ali) : -2.31
Solubility : 0.87 mg/ml ; 0.00494 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.67
Solubility : 0.378 mg/ml ; 0.00214 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 99459-47-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 99459-47-9 ]

* 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.

  • Downstream synthetic route of [ 99459-47-9 ]

[ 99459-47-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 102877-78-1 ]
  • [ 99459-47-9 ]
  • N-[4-(pyridine-4-yloxy)phenyl]-5-methyl-1H-benzimidazole-2-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
39.5% 0.064 mmol of BENZIMIDAZOLECARBOXYLIC ACID 4K WAS DISSOLVED in DMF together with 0.064 mmol of the amine 5a, a solution of TBTU (0.096 MMOL) in DMF, HOBT (0.026 MMOL) in DMF and 0.32 mmol of DIPEA were added successively, and the mixture was stirred at room temperature. After 4 hours, 0.3 eq. of acid was added, and the mixture was stirred overnight. After further addition of 0.3 eq. of acid, the reaction mixture was diluted with water after 2 hours, and the resulting precipitate was filtered off with suction and washed with water. The resulting crude product was purified by chromatography (ethyl acetate/n-heptane: 9/1). Yield : 39.5%, beige solid
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