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[ CAS No. 1435-53-6 ] {[proInfo.proName]}

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Chemical Structure| 1435-53-6
Chemical Structure| 1435-53-6
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Product Details of [ 1435-53-6 ]

CAS No. :1435-53-6 MDL No. :MFCD00000283
Formula : C6H3Br2F Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 253.89 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1435-53-6 ]      Expand+

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 : 41.8
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) : -5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 3.68
Log Po/w (WLOGP) : 3.77
Log Po/w (MLOGP) : 4.22
Log Po/w (SILICOS-IT) : 3.64
Consensus Log Po/w : 3.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.23
Solubility : 0.0151 mg/ml ; 0.0000594 mol/l
Class : Moderately soluble
Log S (Ali) : -3.37
Solubility : 0.108 mg/ml ; 0.000427 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.38
Solubility : 0.0105 mg/ml ; 0.0000412 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 1435-53-6 ]

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 [ 1435-53-6 ]

* 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 [ 1435-53-6 ]
  • Downstream synthetic route of [ 1435-53-6 ]

[ 1435-53-6 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 146328-85-0 ]
  • [ 1435-53-6 ]
YieldReaction ConditionsOperation in experiment
89% With bromine; dibromoisocyanuric acid In dichloromethane at 60℃; for 24 h; UV-irradiation EXAMPLE 6 Bromoisocyanurate induced radical bromodecarboxylation of (0335) arenecarboxylic acids bromoisocyanurate (0336) ArCO H ArBr (0337) 2 hv (0338) [00139] A mixture of arenecarboxylic acid ArC02H (1 mmol), bromoisocyanurate, additive and solvent (10 mL) was stirred under fluorescent room light (FL) or warm-white 3 W LED (LL) irradiation (hv). The reaction mixture washed with 1 M aq Na2S03, dried over Na2S04, filtered through short neutral alumina pad and concentrated in vacuo to yield crude bromoarene ArBr. Optionally, the crude bromide was purified by chromatography on silica gel. The results are presented in Table 5.
Reference: [1] Patent: WO2017/60905, 2017, A1, . Location in patent: Paragraph 00139; 00153
  • 2
  • [ 462-06-6 ]
  • [ 1435-53-6 ]
Reference: [1] Journal of the American Chemical Society, 1941, vol. 63, p. 602,603
  • 3
  • [ 462-06-6 ]
  • [ 1072-85-1 ]
  • [ 1435-53-6 ]
  • [ 359-90-0 ]
  • [ 460-00-4 ]
Reference: [1] Journal of Fluorine Chemistry, 1990, vol. 46, # 3, p. 393 - 406
  • 4
  • [ 460-00-4 ]
  • [ 1435-53-6 ]
Reference: [1] Journal of the Indian Chemical Society, 1944, vol. 21, p. 112,114
  • 5
  • [ 462-06-6 ]
  • [ 1072-85-1 ]
  • [ 1435-53-6 ]
  • [ 3925-78-8 ]
  • [ 359-90-0 ]
  • [ 460-00-4 ]
Reference: [1] Journal of Fluorine Chemistry, 1990, vol. 46, # 3, p. 393 - 406
  • 6
  • [ 1435-53-6 ]
  • [ 391906-83-5 ]
Reference: [1] Patent: WO2008/118718, 2008, A2,
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