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[ CAS No. 68176-57-8 ] {[proInfo.proName]}

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Chemical Structure| 68176-57-8
Chemical Structure| 68176-57-8
Structure of 68176-57-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 68176-57-8 ]

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Product Details of [ 68176-57-8 ]

CAS No. :68176-57-8 MDL No. :MFCD00052695
Formula : C10H16N2 Boiling Point : -
Linear Structure Formula :(CH3)3CC6H3(NH2)2 InChI Key :WLOSFXSXVXTKBU-UHFFFAOYSA-N
M.W : 164.25 Pubchem ID :432708
Synonyms :

Calculated chemistry of [ 68176-57-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 54.52
TPSA : 52.04 ?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) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 1.94
Log Po/w (WLOGP) : 2.16
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 1.54
Consensus Log Po/w : 1.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.678 mg/ml ; 0.00413 mol/l
Class : Soluble
Log S (Ali) : -2.66
Solubility : 0.362 mg/ml ; 0.0022 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.217 mg/ml ; 0.00132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.01

Safety of [ 68176-57-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 68176-57-8 ]

* 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 [ 68176-57-8 ]

[ 68176-57-8 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 6310-19-6 ]
  • [ 68176-57-8 ]
  • 2
  • [ 142564-53-2 ]
  • [ 68176-57-8 ]
  • 3
  • [ 68176-57-8 ]
  • [ 134-81-6 ]
  • 6-tert-butyl-2,3-diphenylquinoxaline [ No CAS ]
  • 4
  • [ 68176-57-8 ]
  • [ 84-11-7 ]
  • 11-<i>tert</i>-butyl-dibenzo[<i>a,c</i>]phenazine [ No CAS ]
  • 5
  • [ 68176-57-8 ]
  • [ 140-89-6 ]
  • [ 92806-76-3 ]
  • 6
  • [ 68176-57-8 ]
  • [ 140-89-6 ]
  • [ 92806-76-3 ]
  • 7
  • [ 68176-57-8 ]
  • [ 530-62-1 ]
  • [ 99840-59-2 ]
YieldReaction ConditionsOperation in experiment
70% In tetrahydrofuran; at 0 - 20℃; for 12h; At 0 C,To 4-tert-butylbenzene-1,2-diamine (I-9, 5.02 g, 30.5 mmol)Add in tetrahydrofuran (400mL) solution1,1'-carbonyldiimidazole (CDI, 5.43 g, 33.6 mmol),The resulting solution was stirred at room temperature for 12 hours.Then diluted with diisopropyl ether (50 mL),The mixture was stirred for a further 30 minutes at room temperature.White precipitates gradually appear,Filter and collect products,Wash with diisopropyl ether (50 mL),Vacuum drying,4.05 g (yield: 70%) of 5-tert-butyl-1H-benzo[d]imidazole-2(3H)-one (IX-1),It is a white solid.
In tetrahydrofuran; dichloromethane; at 20℃; for 6.5h; General procedure: To a solution of 4-methyl-1,2-phenylenediamine (25 g, 0.205 mol) in tetrahydrofuran (375 mL) was added dropwise a solution of 1,1'-carbonyldiimidazole (36.5 g, 0.225 mol) in dichloromethane (375 mL). After stirring for 6.5 h at ambient temperature, to the reaction mixture was added diisopropyl ether (375 mL). After stirring at ambient temperature, the resulting precipitates were collected by filtration. The precipitates were washed with diisopropyl ether and dried in vacuo to give 5-methyl-1,3-dihydrobenzimidazol-2-one (24.6 g, 70.1%).
  • 8
  • [ 68176-57-8 ]
  • [ 100-52-7 ]
  • 5-(tert-butyl)-2-phenyl-1H-benzo[d]imidazole [ No CAS ]
  • 9
  • 2-ethoxycarbonyl-3-bromo-7-tert-butoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,5-diene [ No CAS ]
  • [ 68176-57-8 ]
  • cis-5-(5-tert-butyl-1H-benzimidazol-2-yl)-2-(ethoxycarbonylmethyl)-2,5-dihydropyrrole-1-carboxylic acid tert-butyl ester [ No CAS ]
  • 10
  • [ 68176-57-8 ]
  • [ 2533-69-9 ]
  • 5-tert-butyl-1H-benzimidazole-2-carboxylic acid [ No CAS ]
  • 11
  • [ 98-98-6 ]
  • [ 68176-57-8 ]
  • 5-<i>tert</i>-butyl-2-pyridin-2-yl-1<i>H</i>-benzoimidazole [ No CAS ]
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