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[ CAS No. 1535-75-7 ] {[proInfo.proName]}

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Limited Quantity USD 15-60
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3d Animation Molecule Structure of 1535-75-7
Chemical Structure| 1535-75-7
Chemical Structure| 1535-75-7
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Product Details of [ 1535-75-7 ]

CAS No. :1535-75-7 MDL No. :MFCD00035959
Formula : C7H6F3NO Boiling Point : -
Linear Structure Formula :- InChI Key :ZFCOUBUSGHLCDT-UHFFFAOYSA-N
M.W : 177.12 Pubchem ID :73754
Synonyms :

Calculated chemistry of [ 1535-75-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.53
TPSA : 35.25 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) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 2.39
Log Po/w (WLOGP) : 3.44
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 1.67
Consensus Log Po/w : 2.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.68
Solubility : 0.368 mg/ml ; 0.00208 mol/l
Class : Soluble
Log S (Ali) : -2.77
Solubility : 0.3 mg/ml ; 0.00169 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.66
Solubility : 0.385 mg/ml ; 0.00217 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.36

Safety of [ 1535-75-7 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P280-P305+P351+P338 UN#:1993
Hazard Statements:H225-H302-H312-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1535-75-7 ]

* 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 [ 1535-75-7 ]
  • Downstream synthetic route of [ 1535-75-7 ]

[ 1535-75-7 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 1535-75-7 ]
  • [ 2252-44-0 ]
YieldReaction ConditionsOperation in experiment
34.0 %Chromat.
Stage #1: at 40℃; for 0.5 h;
Stage #2: With 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione In sulfuric acid at 0 - 5℃; for 1.5 h;
EXAMPLE 3 (COMPARATIVE) Preparation of l-bromo-3-trifluoromethoxybenzene with DBI in concentrated sulphuric acid. 30.1 g of concentrated sulphuric acid (95-98percent) are placed in a 100 ml reactor and 10.1 g of 2-trifluoromethoxyaniline are added, dropwise. During said operation the temperature is maintained at approximately 400C for approximately 30 minutes.Once a uniform solution has been obtained, it is cooled to 0-50C using a cryostat and the portions of DBI are metered. During addition of the brominating agent, which takes approximately 1 hour, the mixture gradually turns brown. After completion of the reaction (30 minutes) a gas chromatograph analysis is performed: 13.6percent of 2-trifluoromethoxyaniline reagent, 34.0percent of mono-bromo-derivative as per the title, >40percent of di-bromo- and tri-bromo-derivatives.
66.6 %Chromat.
Stage #1: at 40 - 45℃;
Stage #2: With N-Bromosuccinimide In sulfuric acid at 0 - 5℃; for 1.5 h;
EXAMPLE 4 (COMPARATIVE) Preparation of l-bromo-3-trifluoromethoxybenzene with NBS in concentrated sulphuric acid. 30.3 g of concentrated sulphuric acid (95-98percent) are placed in a 100 ml reactor and 10 g of 2-trifluoromethoxyaniline are added, dropwise, as in the previous example at approximately 40-450C. Once a uniform solution has been obtained, it is cooled to 0- 5°C with cryostat. 10.1 g of NBS are metered in portions over a period of 1 hour, then left to complete for a further 30 minutes. The mixture gradually turns yellow and then brown. A gas chromatograph analysis is performed at the end of the reaction:15.3percent of 2-trifluoromethoxyaniline, 66.6percent of mono-bromo-derivative as per the title, 11.1 percent of di-bromo and tri-bromo-derivatives.
Reference: [1] Patent: WO2007/107820, 2007, A2, . Location in patent: Page/Page column 8-9
[2] Patent: WO2007/107820, 2007, A2, . Location in patent: Page/Page column 9
  • 2
  • [ 1535-75-7 ]
  • [ 103008-51-1 ]
  • [ 37526-59-3 ]
Reference: [1] Patent: US6610853, 2003, B1,
  • 3
  • [ 1535-75-7 ]
  • [ 103008-51-1 ]
Reference: [1] Patent: US6365780, 2002, B1, . Location in patent: Page column 5
[2] Patent: US6365780, 2002, B1, . Location in patent: Page column 6
[3] Patent: US6365780, 2002, B1, . Location in patent: Page column 5
  • 4
  • [ 1535-75-7 ]
  • [ 63968-85-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 3, p. 886 - 896
  • 5
  • [ 1535-75-7 ]
  • [ 149125-30-4 ]
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 1, p. 21 - 39
[2] Journal of Medicinal Chemistry, 2007, vol. 50, # 1, p. 40 - 64
[3] Chinese Chemical Letters, 2017, vol. 28, # 6, p. 1248 - 1251
  • 6
  • [ 1535-75-7 ]
  • [ 175278-09-8 ]
Reference: [1] Patent: WO2007/107820, 2007, A2, . Location in patent: Page/Page column 7
  • 7
  • [ 1535-75-7 ]
  • [ 396075-91-5 ]
Reference: [1] Patent: WO2011/79102, 2011, A1,
[2] Patent: WO2011/79103, 2011, A1,
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