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[ CAS No. 67515-59-7 ] {[proInfo.proName]}

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Chemical Structure| 67515-59-7
Chemical Structure| 67515-59-7
Structure of 67515-59-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 67515-59-7 ]

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Product Details of [ 67515-59-7 ]

CAS No. :67515-59-7 MDL No. :MFCD00061284
Formula : C8H3F4N Boiling Point : -
Linear Structure Formula :- InChI Key :CQZQCORFYSSCFY-UHFFFAOYSA-N
M.W : 189.11 Pubchem ID :144255
Synonyms :

Calculated chemistry of [ 67515-59-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.12
TPSA : 23.79 ?2

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) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 2.63
Log Po/w (WLOGP) : 4.29
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 2.99

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.215 mg/ml ; 0.00114 mol/l
Class : Soluble
Log S (Ali) : -2.78
Solubility : 0.314 mg/ml ; 0.00166 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.65
Solubility : 0.0422 mg/ml ; 0.000223 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 67515-59-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 67515-59-7 ]

* 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.

  • Downstream synthetic route of [ 67515-59-7 ]

[ 67515-59-7 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 111-49-9 ]
  • [ 67515-59-7 ]
  • C14H15F3N2 [ No CAS ]
  • 2
  • [ 67515-59-7 ]
  • [ 6760-99-2 ]
  • [ 735331-03-0 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; EXAMPLE 347A 4-(8-azabicyclo[3.2.1]oct-8-yl)-3-(trifluoromethyl)benzonitrile <strong>[67515-59-7]4-Fluoro-3-(trifluoromethyl)benzonitrile</strong> (1.35 g, 7.14 mmol), 8-aza-bicyclo[3.2.1]octane hydrochloride (1.26 g, 8.57 mmol), and N,N-diisopropylethylamine (1.79 g, 13.8 mmol) were combined in DMSO (15 mL) and heated at 120 C. for 24 hours. The mixture was allowed to cool to ambient temperature and partitioned between diethyl ether and saturated NaHCO3 solution. The separated aqueous phase was extracted with diethyl ether and the combined organic layers were washed with water, brine, dried (Na2SO4), filtered, and the filtrate was concentrated under reduced pressure to provide the title compound which was used in the next step without further purification.
With N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; Example 347A 4-(8-azabicyclo[3.2.1]oct-8-yl)-3-(trifluoromethyl)benzonitrile <strong>[67515-59-7]4-Fluoro-3-(trifluoromethyl)benzonitrile</strong> (1.35 g, 7.14 mmol), 8-aza-bicyclo[3.2.1]octane hydrochloride (1.26 g, 8.57 mmol), and N,N-diisopropylethylamine (1.79 g, 13.8 mmol) were combined in DMSO (15 mL) and heated at 120 C. for 24 hours. The mixture was allowed to cool to ambient temperature and partitioned between diethyl ether and saturated NaHCO3 solution. The separated aqueous phase was extracted with diethyl ether and the combined organic layers were washed with water, brine, dried (Na2SO4), filtered, and the filtrate was concentrated under reduced pressure to provide the title compound which was used in the next step without further purification.
  • 3
  • [ 67515-59-7 ]
  • 4-fluoro-3-(trifluoromethyl)benzimidamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% A solution of 4-Fluoro-3-trifluoromethyl-benzonitrile (10 g, 52.9 mmol) sodium methoxide (10.6 mL of a 0.5 M solution in methanol, 5.3 mmol; 0.1 eq) in methanol (40 mL) was allowed to stir 12-36 h at room temperature. Acetic acid (0.32 g, 5.3 mmol) was added followed by NH4Cl (2.8 g, 52.9 mmol). The reaction was stirred at 50 C. for 24 h. The reaction was cooled, the unreacted ammonium chloride removed by filtration and the resultant white solid was used without purification 9 g (82%).
63% Product distribution / selectivity; Utilizing the procedure of Thurkauf et al. (J. Med. Chem. 1995, 38, 2251) <strong>[67515-59-7]4-fluoro-3-trifluoromethyl-benzonitrile</strong> (1.89 g, 10 mmol) was converted into 1.30 g (63%) of the title compound as brown oil.
  • 5
  • [ 67515-59-7 ]
  • C27H28F3N5O2 [ No CAS ]
  • 6
  • [ 67515-59-7 ]
  • 1-(4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)benzyl)-3-(3-aminoisoquinolin-5-yl)urea [ No CAS ]
  • 7
  • [ 67515-59-7 ]
  • C24H26F3N5O3 [ No CAS ]
  • 8
  • [ 67515-59-7 ]
  • N-[4-azepan-1-yl-3-(trifluoromethyl)benzyl]-N'-1H-indazol-4-ylurea [ No CAS ]
  • 10
  • [ 67515-59-7 ]
  • 1-(4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)benzyl)-3-(1H-indazol-4-yl)urea [ No CAS ]
  • 11
  • [ 67515-59-7 ]
  • [ 735330-63-9 ]
  • 12
  • [ 67515-59-7 ]
  • C24H25F3N4O [ No CAS ]
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