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[ CAS No. 89-93-0 ] {[proInfo.proName]}

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Chemical Structure| 89-93-0
Chemical Structure| 89-93-0
Structure of 89-93-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 89-93-0 ]

CAS No. :89-93-0 MDL No. :MFCD00008112
Formula : C8H11N Boiling Point : No data available
Linear Structure Formula :- InChI Key :CJAAPVQEZPAQNI-UHFFFAOYSA-N
M.W : 121.18 Pubchem ID :6993
Synonyms :

Calculated chemistry of [ 89-93-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.08
TPSA : 26.02 ?2

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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 1.33
Log Po/w (WLOGP) : 1.3
Log Po/w (MLOGP) : 1.87
Log Po/w (SILICOS-IT) : 1.92
Consensus Log Po/w : 1.61

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.86
Solubility : 1.69 mg/ml ; 0.0139 mol/l
Class : Very soluble
Log S (Ali) : -1.48
Solubility : 4.03 mg/ml ; 0.0333 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.78
Solubility : 0.2 mg/ml ; 0.00165 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 89-93-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2735
Hazard Statements:H227-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 89-93-0 ]

* 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 [ 89-93-0 ]

[ 89-93-0 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 89-93-0 ]
  • [ 2620-50-0 ]
  • [ 6068-70-8 ]
  • [ 5824-40-8 ]
  • [ 33166-49-3 ]
  • [ 51586-20-0 ]
  • [ 100-81-2 ]
  • [ 108-44-1 ]
  • [ 618-36-0 ]
  • [ 95-68-1 ]
  • [ 87-62-7 ]
  • [ 88-05-1 ]
  • [ 95-53-4 ]
  • [ 91-00-9 ]
  • 2,2,2-triphenyl-<i>N</i>-<i>m</i>-tolyl-acetamide [ No CAS ]
  • 2,2,2-triphenyl-<i>N</i>-(1-phenyl-ethyl)-acetamide [ No CAS ]
  • 2,2,2-triphenyl-<i>N</i>-<i>o</i>-tolyl-acetamide [ No CAS ]
  • <i>N</i>-(3-methyl-benzyl)-2,2,2-triphenyl-acetamide [ No CAS ]
  • 3,3,3-triphenyl-<i>N</i>-<i>o</i>-tolyl-propionamide [ No CAS ]
  • 3,3,3-triphenyl-<i>N</i>-<i>m</i>-tolyl-propionamide [ No CAS ]
  • <i>N</i>-(2-methyl-benzyl)-2,2,2-triphenyl-acetamide [ No CAS ]
  • 3,3,3-triphenyl-<i>N</i>-(1-phenyl-ethyl)-propionamide [ No CAS ]
  • <i>N</i>-(2,6-dimethyl-phenyl)-2,2,2-triphenyl-acetamide [ No CAS ]
  • <i>N</i>-(2,4-dimethyl-phenyl)-2,2,2-triphenyl-acetamide [ No CAS ]
  • <i>N</i>-(2,3-dimethyl-benzyl)-2,2,2-triphenyl-acetamide [ No CAS ]
  • <i>N</i>-(3-methyl-benzyl)-3,3,3-triphenyl-propionamide [ No CAS ]
  • <i>N</i>-(2,4-dimethyl-phenyl)-3,3,3-triphenyl-propionamide [ No CAS ]
  • <i>N</i>-(2-methyl-benzyl)-3,3,3-triphenyl-propionamide [ No CAS ]
  • <i>N</i>-benzhydryl-2,2,2-triphenyl-acetamide [ No CAS ]
  • <i>N</i>-(2,6-dimethyl-phenyl)-3,3,3-triphenyl-propionamide [ No CAS ]
  • 2,2,2-triphenyl-<i>N</i>-(2,4,6-trimethyl-phenyl)-acetamide [ No CAS ]
  • <i>N</i>-(2,3-dimethyl-benzyl)-3,3,3-triphenyl-propionamide [ No CAS ]
  • <i>N</i>-benzo[1,3]dioxol-5-ylmethyl-2,2,2-triphenyl-acetamide [ No CAS ]
  • 3,3,3-triphenyl-<i>N</i>-(2,4,6-trimethyl-phenyl)-propionamide [ No CAS ]
  • <i>N</i>-benzhydryl-3,3,3-triphenyl-propionamide [ No CAS ]
  • <i>N</i>-benzo[1,3]dioxol-5-ylmethyl-3,3,3-triphenyl-propionamide [ No CAS ]
  • C39H31NO [ No CAS ]
  • N-triphenylmethyl-3,3',3''-triphenylpropanamide [ No CAS ]
  • 2
  • [ 89-93-0 ]
  • [ 137640-84-7 ]
  • C21H17F3N2O2 [ No CAS ]
  • 3
  • [ 89-93-0 ]
  • [ 207399-07-3 ]
  • C44H54N3(1+)*I(1-) [ No CAS ]
  • 4
  • [ 89-93-0 ]
  • [ 53241-92-2 ]
  • [ 1345869-45-5 ]
  • 5
  • [ 89-93-0 ]
  • [ 23020-15-7 ]
  • [ 1531592-18-3 ]
  • 6
  • [ 89-93-0 ]
  • [ 21279-62-9 ]
  • 3-[(2-methylbenzyl)amino]pyrazine-2-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
38% With triethylamine; In tetrahydrofuran; at 70℃; for 15.0h; General procedure: Compounds 1-6 were prepared according to conventional organic synthesis methods. 3-Chloropyrazine-2-carboxamide (1.27 mmol) was dissolved in THF (20 mL) in a round bottom flask and after that treated with two equivalents of the corresponding benzylamine and an equimolar amount of triethylamine. The reaction was conducted with continuous stirring and heating (70 C) under reflux in an oil bath for 15 h. Compounds 7-15 were synthesised using a microwave reactor with a focused field. 3-Chloropyrazine-2-carboxamide (1.27 mmol) was put into a thick-walled tube together with the corresponding benzylamine (2.54 mmol), pyridine (1.27 mmol), methanol (approx. 5 mL) and a magnetic stir bar and then sealed with a special cap. The reaction parameters were set according to the previously published paper as follows-140 C, 30 min, 200 W [29]. Reaction progress was checked by TLC (hexane:ethyl acetate-1:1). Regardless of the synthesis method used,all reaction mixtures were adsorbed on silica and subjected to preparative flash chromatography (hexane and ethyl acetate, gradient elution, detection wavelengths 260 nm and 280 nm). Products were recrystallized from ethanol or ethanol and water if necessary. All final substances were chemically characterized (1H-NMR, 13C-NMR, IR, melting point and elemental analysis).
  • 7
  • [ 89-93-0 ]
  • [ 2815-95-4 ]
  • 3-(benzo[d][1,3]dioxol-5-yl)-N-(2-methyl-benzyl)propionamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% General procedure: A solution of 1,3-benzodioxole-5-propanoic acid (20mmol) in anhydrous DMF (30ml) was treated with PyBOP (22mmol) followed by DIEPA (60mmol). After stirring at room temperature for 20 min, the corresponding amine (20mmol) was added, and the solution was stirred at room temperature overnight. The reaction was diluted with dichloromethane (100 ml) and water (100 ml). The layers were separated and the organic layer was washed with water (3 x 25 ml). The combined aqueous washes were then back-extracted with dichloromethane (50 ml), The combined organic layers were washed with brine (50 ml) and dried over magnesium sulfate, filtered and finally evaporated in vacuo. The crude material was purified by column chromatography over silica gel(dichloromethane/methanol: 100/0 to 92/8) to give the title compound (2a-2f).
  • 8
  • [ 89-93-0 ]
  • [ 30982-08-2 ]
  • C18H21NO4 [ No CAS ]
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