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[ CAS No. 167487-83-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 167487-83-4
Chemical Structure| 167487-83-4
Chemical Structure| 167487-83-4
Structure of 167487-83-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 167487-83-4 ]

CAS No. :167487-83-4 MDL No. :MFCD20692524
Formula : C10H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BIROFVBTDWNLKU-UHFFFAOYSA-N
M.W : 190.20 Pubchem ID :13180239
Synonyms :

Calculated chemistry of [ 167487-83-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.18
TPSA : 54.98 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 1.2
Log Po/w (SILICOS-IT) : 2.17
Consensus Log Po/w : 1.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.803 mg/ml ; 0.00422 mol/l
Class : Soluble
Log S (Ali) : -2.48
Solubility : 0.629 mg/ml ; 0.00331 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.39
Solubility : 0.0768 mg/ml ; 0.000404 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 167487-83-4 ]

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:

Application In Synthesis of [ 167487-83-4 ]

* 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 [ 167487-83-4 ]
  • Downstream synthetic route of [ 167487-83-4 ]

[ 167487-83-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 64-17-5 ]
  • [ 46006-36-4 ]
  • [ 167487-83-4 ]
YieldReaction ConditionsOperation in experiment
61%
Stage #1: With hydrogenchloride In ethanol for 15 h; Heating / reflux
Stage #2: With potassium carbonate In water
Step 1:
ethyl 1H-benzimidazole-4-carboxylate
2.50 g (15.4 mmol) 1H-benzimidazole-4-carboxylic acid in 100 mL ethanol are combined with 50 mL saturated ethanolic hydrochloric acid solution and refluxed for 15 hours.
The reaction mixture is poured into saturated, aqueous potassium carbonate solution and extracted with ethyl acetate.
The combined organic phases are dried on sodium sulphate and evaporated down to 50 mL using the rotary evaporator and filtered. 1.80 g (9.46 mmol, 61percent) ethyl 1H-benzimidazole-4-carboxylate are obtained as a colourless solid.
Rf=0.92 [silica gel, dichloromethane/methanol (80/20)]
MS [ESI (M+H)+]]=191
Reference: [1] Patent: US2007/112033, 2007, A1, . Location in patent: Page/Page column 16
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