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[ CAS No. 1245649-58-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1245649-58-4
Chemical Structure| 1245649-58-4
Chemical Structure| 1245649-58-4
Structure of 1245649-58-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1245649-58-4 ]

CAS No. :1245649-58-4 MDL No. :MFCD18072651
Formula : C12H13BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :FFOAWGHMBUULGH-UHFFFAOYSA-N
M.W : 281.15 Pubchem ID :52988039
Synonyms :

Calculated chemistry of [ 1245649-58-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.42
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 66.89
TPSA : 27.05 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.51
Log Po/w (XLOGP3) : 2.44
Log Po/w (WLOGP) : 3.15
Log Po/w (MLOGP) : 2.3
Log Po/w (SILICOS-IT) : 2.67
Consensus Log Po/w : 2.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.47
Solubility : 0.0951 mg/ml ; 0.000338 mol/l
Class : Soluble
Log S (Ali) : -2.65
Solubility : 0.628 mg/ml ; 0.00223 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.83
Solubility : 0.0414 mg/ml ; 0.000147 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.01

Safety of [ 1245649-58-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1245649-58-4 ]

* 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 [ 1245649-58-4 ]
  • Downstream synthetic route of [ 1245649-58-4 ]

[ 1245649-58-4 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 1162697-10-0 ]
  • [ 149-73-5 ]
  • [ 1245649-58-4 ]
YieldReaction ConditionsOperation in experiment
201 mg at 100℃; for 12 h; To a solution of compound 5-bromo-Nl-(tetrahydro-2H-pyran-4-yl)benzene-l,2- diamine (500 mg, 1.852 mmol) in HC(OMe)3 (2 mL) was added TsOH (15mg, 0.0789 mmol). The reaction mixture was stirred at 100 °C for 12h. The reaction mixture was extracted with DCM washed with water and the organic layer dried over sodium sulfate which was removed by filtration. After concentration of the filtrate, the crude product was purified by column (201 mg, 38.53percent). LCMS (m/z): 281.0, 283.0 (M+l).
Reference: [1] Patent: WO2014/100695, 2014, A1, . Location in patent: Paragraph 00344
  • 2
  • [ 64-18-6 ]
  • [ 1162696-22-1 ]
  • [ 1245649-58-4 ]
Reference: [1] Patent: WO2014/100695, 2014, A1, . Location in patent: Paragraph 00440
  • 3
  • [ 38041-19-9 ]
  • [ 1245649-58-4 ]
Reference: [1] Patent: WO2014/100695, 2014, A1,
[2] Patent: WO2014/100695, 2014, A1,
[3] Patent: WO2014/151147, 2014, A1,
[4] Patent: US2015/30588, 2015, A1,
[5] Patent: US9295673, 2016, B2,
  • 4
  • [ 321-23-3 ]
  • [ 1245649-58-4 ]
Reference: [1] Patent: WO2014/100695, 2014, A1,
[2] Patent: WO2014/100695, 2014, A1,
[3] Patent: WO2014/151147, 2014, A1,
[4] Patent: US2015/30588, 2015, A1,
[5] Patent: US9295673, 2016, B2,
  • 5
  • [ 1162696-22-1 ]
  • [ 1245649-58-4 ]
Reference: [1] Patent: WO2014/100695, 2014, A1,
[2] Patent: WO2014/151147, 2014, A1,
[3] Patent: US2015/30588, 2015, A1,
[4] Patent: US9295673, 2016, B2,
  • 6
  • [ 64-18-6 ]
  • [ 1162697-10-0 ]
  • [ 1245649-58-4 ]
Reference: [1] Patent: WO2014/151147, 2014, A1, . Location in patent: Paragraph 00641
[2] Patent: US2015/30588, 2015, A1, . Location in patent: Page/Page column 71; 72
[3] Patent: US9295673, 2016, B2, . Location in patent: Page/Page column 352; 353
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