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[ CAS No. 123843-67-4 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 123843-67-4
Chemical Structure| 123843-67-4
Chemical Structure| 123843-67-4
Structure of 123843-67-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 123843-67-4 ]

CAS No. :123843-67-4 MDL No. :MFCD01310981
Formula : C7H2BrF2N Boiling Point : -
Linear Structure Formula :- InChI Key :TZHQWUAOIWRFSW-UHFFFAOYSA-N
M.W : 218.00 Pubchem ID :2756916
Synonyms :

Calculated chemistry of [ 123843-67-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.77
TPSA : 23.79 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) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 2.53
Log Po/w (WLOGP) : 3.44
Log Po/w (MLOGP) : 3.05
Log Po/w (SILICOS-IT) : 3.32
Consensus Log Po/w : 2.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.19
Solubility : 0.141 mg/ml ; 0.000647 mol/l
Class : Soluble
Log S (Ali) : -2.68
Solubility : 0.459 mg/ml ; 0.00211 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.9
Solubility : 0.0274 mg/ml ; 0.000126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 123843-67-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P260-P280-P284-P305+P351+P338-P310 UN#:3439
Hazard Statements:H302-H311-H315-H319-H330-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 123843-67-4 ]

* 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 [ 123843-67-4 ]
  • Downstream synthetic route of [ 123843-67-4 ]

[ 123843-67-4 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 840481-49-4 ]
  • [ 123843-67-4 ]
YieldReaction ConditionsOperation in experiment
86.9% With 1,3,5-trichloro-2,4,6-triazine In DMF (N,N-dimethyl-formamide) at 0℃; for 3 h; To a stirred solution of the above benzamide intermediate (9.4 g, 40 mmol) in DMF (15 mL) was added cyanuric chloride (7. 24 g, 40 mL) at 0 °C. The reaction was stirred at 0 °C for 3 h. Water was added slowly to the reaction and it was extracted with CH2C12 (3 x 100 ML). The solvent was washed with brine and dried over NA2S04. The solvent was removed to give 4-bromo-2, 6-DIFLUOROBENZONITRILE (7.57 g, 86.9percent).
Reference: [1] Patent: WO2005/12283, 2005, A1, . Location in patent: Page/Page column 54-55
[2] Patent: WO2010/59658, 2010, A1, . Location in patent: Page/Page column 204-205
  • 2
  • [ 151-50-8 ]
  • [ 67567-26-4 ]
  • [ 123843-67-4 ]
Reference: [1] Molecular Crystals and Liquid Crystals (1969-1991), 1989, vol. 172, p. 165 - 190
  • 3
  • [ 5509-65-9 ]
  • [ 123843-67-4 ]
Reference: [1] Molecular Crystals and Liquid Crystals (1969-1991), 1989, vol. 172, p. 165 - 190
  • 4
  • [ 2591-86-8 ]
  • [ 123843-67-4 ]
  • [ 433939-88-9 ]
Reference: [1] Patent: WO2016/132134, 2016, A1, . Location in patent: Page/Page column 67
  • 5
  • [ 123843-67-4 ]
  • [ 885520-23-0 ]
Reference: [1] Patent: WO2014/28591, 2014, A2,
[2] Patent: US2015/210687, 2015, A1,
  • 6
  • [ 123843-67-4 ]
  • [ 73183-34-3 ]
  • [ 1003298-73-4 ]
Reference: [1] Patent: WO2010/59658, 2010, A1, . Location in patent: Page/Page column 205
[2] Patent: WO2007/134828, 2007, A1, . Location in patent: Page/Page column 68-69
  • 7
  • [ 123843-67-4 ]
  • [ 1472104-49-6 ]
Reference: [1] Patent: WO2013/156155, 2013, A1,
[2] Patent: US2013/281452, 2013, A1,
  • 8
  • [ 123843-67-4 ]
  • [ 1227912-19-7 ]
YieldReaction ConditionsOperation in experiment
94% With hydrazine hydrate In ethanol at 90℃; for 2 h; Inert atmosphere To a solution of 4-bromo-2,6-difluorobenzonitrile (i-9a) (30 g, 138 mmol) in anhydrous ethanol (300 mL) was added dropwise NH2NH2-H20 (27.6 g, 552 mmol) with stirring at room temperature. The reaction mixture was de-gassed under nitrogen and stirred at 90 °C for 2 h. The reaction mixture was cooled to room temperature, diluted with acetone (180 mL) and left to stand overnight. The solid was filtered and washed with DCM to obtain the title compound (30 g, yield: 94percent) as a white solid. LCMS (ESI) calc'd for C7H5BrFN3 [M+H]+: 230, found: 230
94% With hydrazine hydrate In ethanol at 90℃; for 2 h; Inert atmosphere i).
Preparation of 6-bromo-4-fluoro-1H-indazol-3-amine (i-9b)
To a solution of 4-bromo-2,6-difluorobenzonitrile (i-9a) (30 g, 138 mmol) in anhydrous ethanol (300 mL) was added dropwise NH2NH2-H2O (27.6 g, 552 mmol) with stirring at room temperature.
The reaction mixture was de-gassed under nitrogen and stirred at 90° C. for 2 h.
The reaction mixture was cooled to room temperature, diluted with acetone (180 mL) and left to stand overnight.
The solid was filtered and washed with DCM to obtain the title compound (30 g, yield: 94percent) as a white solid. LCMS (ESI) calc'd for C7H5BrFN3 [M+H]+: 230. found: 230.
Reference: [1] Patent: WO2014/28591, 2014, A2, . Location in patent: Page/Page column 50
[2] Patent: US2015/210687, 2015, A1, . Location in patent: Paragraph 0261
[3] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 16, p. 3782 - 3786
  • 9
  • [ 123843-67-4 ]
  • [ 885521-44-8 ]
Reference: [1] Patent: WO2014/28591, 2014, A2,
[2] Patent: US2015/210687, 2015, A1,
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