Home Cart 0 Sign in  

[ CAS No. 105931-73-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 105931-73-5
Chemical Structure| 105931-73-5
Structure of 105931-73-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 105931-73-5 ]

Related Doc. of [ 105931-73-5 ]

Alternatived Products of [ 105931-73-5 ]

Product Details of [ 105931-73-5 ]

CAS No. :105931-73-5 MDL No. :MFCD00010608
Formula : C6H3BrFI Boiling Point : -
Linear Structure Formula :- InChI Key :XRMZKCQCINEBEI-UHFFFAOYSA-N
M.W : 300.89 Pubchem ID :2724516
Synonyms :
4-Bromo-2-fluoroiodobenzene

Calculated chemistry of [ 105931-73-5 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.82
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 3.36
Log Po/w (WLOGP) : 3.61
Log Po/w (MLOGP) : 4.37
Log Po/w (SILICOS-IT) : 3.93
Consensus Log Po/w : 3.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.32
Solubility : 0.0145 mg/ml ; 0.0000483 mol/l
Class : Moderately soluble
Log S (Ali) : -3.04
Solubility : 0.276 mg/ml ; 0.000916 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.47
Solubility : 0.0103 mg/ml ; 0.0000341 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.22

Safety of [ 105931-73-5 ]

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

Application In Synthesis of [ 105931-73-5 ]

* 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 [ 105931-73-5 ]
  • Downstream synthetic route of [ 105931-73-5 ]

[ 105931-73-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 105931-73-5 ]
  • [ 26608-06-0 ]
Reference: [1] Patent: EP2295421, 2011, A1,
[2] Patent: EP2364980, 2011, A1,
[3] Patent: EP2468725, 2012, A1,
[4] Patent: EP2484665, 2012, A1,
[5] Patent: EP2527334, 2012, A1,
[6] Patent: EP2617712, 2013, A1,
  • 2
  • [ 497-19-8 ]
  • [ 105931-73-5 ]
  • [ 98-80-6 ]
  • [ 41604-19-7 ]
Reference: [1] Patent: US5254776, 1993, A,
[2] Patent: US5254776, 1993, A,
  • 3
  • [ 105931-73-5 ]
  • [ 14791-78-7 ]
YieldReaction ConditionsOperation in experiment
96% With [Cu2(2,7-bis(pyridin-2-yl)-l,8-naphthyridine)(OH)(CF3COO)3]; tetrabutylammomium bromide; ammonia; caesium carbonate In ethylene glycol at 140℃; for 16 h; Sealed tube General procedure: A mixture of substrate (0.25 mmol), complex 1 (2.5 × 10− 3 mmol), Cs2CO3 (1 mmol), Conc. NH3(aq) (0.5 mL) and TBAB (0.25 mmol) in water (0.5 mL) were loaded in a sealed reaction tube. The reaction temperature was increased to 110–140 °C and the reaction mixture was stirred for 8–24 h. After cooling to RT, the reaction mixture was poured into a saturated NaCl solution, extracted with ethyl acetate and dried over anhydrous MgSO4. After removal of solvents, the residue was re-crystallized or chromatographed on silica gel. All products were characterized by NMR spectroscopy and were consistent with the literature data.
Reference: [1] Catalysis Communications, 2013, vol. 32, p. 28 - 31
  • 4
  • [ 105931-73-5 ]
  • [ 606143-89-9 ]
Reference: [1] Patent: WO2014/63024, 2014, A1,
[2] Patent: WO2014/63024, 2014, A1,
  • 5
  • [ 24424-99-5 ]
  • [ 105931-73-5 ]
  • [ 889858-12-2 ]
Reference: [1] Patent: US2014/275540, 2014, A1, . Location in patent: Paragraph 0137
Same Skeleton Products
Historical Records