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[ CAS No. 1107627-02-0 ] {[proInfo.proName]}

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Chemical Structure| 1107627-02-0
Chemical Structure| 1107627-02-0
Structure of 1107627-02-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1107627-02-0 ]

CAS No. :1107627-02-0 MDL No. :MFCD16995902
Formula : C14H19BN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BWNQSQNFMZUMNV-UHFFFAOYSA-N
M.W : 258.12 Pubchem ID :59474591
Synonyms :

Calculated chemistry of [ 1107627-02-0 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 77.47
TPSA : 36.28 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 1.32
Consensus Log Po/w : 1.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.26
Solubility : 0.143 mg/ml ; 0.000555 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.378 mg/ml ; 0.00146 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.08
Solubility : 0.0217 mg/ml ; 0.0000839 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.85

Safety of [ 1107627-02-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1107627-02-0 ]

* 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.

  • Upstream synthesis route of [ 1107627-02-0 ]
  • Downstream synthetic route of [ 1107627-02-0 ]

[ 1107627-02-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 53484-15-4 ]
  • [ 73183-34-3 ]
  • [ 1107627-02-0 ]
YieldReaction ConditionsOperation in experiment
82% With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium 2-ethylhexanoic acid In 1,4-dioxane at 110℃; for 4 h; Inert atmosphere To a solution of 5-bromo-1-methyl-1H-benzo[dlimmdazole (1.0 g, 4.74 mmol) indioxane (10 mL) were added 4,4,4’,4’,5,5,5’,5’-octamethyl-2,2’-bi(1,3,2-dioxaborolane) (1.5 g,5.68 mmol), sodium 2-ethylhexanoate (1.968 g, 11.86 mmol) and Pd(dppf)C12.DCM (247 mg,0.474 mmol) under N2. The mixture was stirred at 110 °C for 4 h, poured into H20 (60 mL) andextracted with EA (50 mL x 2). The organic layers were dried over anhydrous Na2SO4, filtered, concentrated in vacuo, and purified by silica gel column chromatography (PE/EA = 1/1) to afford 1 -methyl-S -(4,4,5,5-tetramethyl- 1,3 ,2-dioxaborolan-2-yl)- 1H-benzo[d]imidazole (1.0 g, 82 percent) as a yellow solid. LC-MS m/z: 259.1 [M+Hf’. tR= 1.67 min.
Reference: [1] Patent: WO2017/176960, 2017, A1, . Location in patent: Paragraph 00745
[2] Patent: US2013/225548, 2013, A1, . Location in patent: Paragraph 0561
[3] Patent: WO2013/148603, 2013, A1, . Location in patent: Paragraph 0219-0220
  • 2
  • [ 364-73-8 ]
  • [ 1107627-02-0 ]
Reference: [1] Patent: WO2017/176960, 2017, A1,
[2] Patent: WO2017/176960, 2017, A1,
  • 3
  • [ 53484-26-7 ]
  • [ 1107627-02-0 ]
Reference: [1] Patent: WO2017/176960, 2017, A1,
[2] Patent: WO2017/176960, 2017, A1,
  • 4
  • [ 69038-76-2 ]
  • [ 1107627-02-0 ]
Reference: [1] Patent: WO2017/176960, 2017, A1,
[2] Patent: WO2017/176960, 2017, A1,
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