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[ CAS No. 81565-19-7 ] {[proInfo.proName]}

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Chemical Structure| 81565-19-7
Chemical Structure| 81565-19-7
Structure of 81565-19-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 81565-19-7 ]

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Product Details of [ 81565-19-7 ]

CAS No. :81565-19-7 MDL No. :MFCD07368053
Formula : C6H3ClF3N Boiling Point : No data available
Linear Structure Formula :- InChI Key :YNYROPYZSZBORI-UHFFFAOYSA-N
M.W : 181.54 Pubchem ID :12140226
Synonyms :

Calculated chemistry of [ 81565-19-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.25
TPSA : 12.89 ?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) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 2.36
Log Po/w (WLOGP) : 3.91
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 3.01
Consensus Log Po/w : 2.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.79
Solubility : 0.294 mg/ml ; 0.00162 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 0.973 mg/ml ; 0.00536 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.53
Solubility : 0.0541 mg/ml ; 0.000298 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 81565-19-7 ]

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

Application In Synthesis of [ 81565-19-7 ]

* 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 [ 81565-19-7 ]

[ 81565-19-7 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 81565-19-7 ]
  • 3-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
(3) The title compound was obtained from 3-chloro-4- trifluoromethylpyridine by the method described in Eur . J . Org . Chem., (2004), 3793.
  • 2
  • [ 81565-19-7 ]
  • 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid [ No CAS ]
  • 3
  • [ 81565-19-7 ]
  • 5-chloro-4-(trifluoromethyl)pyridine-3-carboxylic acid [ No CAS ]
  • 4
  • [ 81565-19-7 ]
  • [ 796090-30-7 ]
  • 5
  • [ 81565-19-7 ]
  • [ 796090-29-4 ]
  • 6
  • [ 81565-19-7 ]
  • [ 1026008-61-6 ]
  • 7
  • [ 81565-19-7 ]
  • [ 1026187-48-3 ]
  • 8
  • [ 1276039-75-8 ]
  • [ 81565-19-7 ]
  • [ 1276034-56-0 ]
  • 9
  • [ 81565-19-7 ]
  • 3-chloro-4-(trifluoromethyl)pyridine 1-oxide [ No CAS ]
YieldReaction ConditionsOperation in experiment
97% With dihydrogen peroxide; acetic acid; at 80℃; Step A. 3-Chloro-4-(trifluoromethyl)pyridine 1-oxide A mixture of <strong>[81565-19-7]3-chloro-4-(trifluoromethyl)pyridine</strong> (2.00 g, 11.0 mmol) and H2O2 (3.2 mL, 31 mmol) in AcOH (6 mL) was stirred at 80 C. overnight. The reaction mixture was allowed to cool to ambient temperature and quenched with NaHSO3 solution. The mixture was concentrated under reduced pressure and the residue was added saturated NaHCO3 solution (30 mL). The resulting mixture was extracted with DCM (3 times). The combined organic phases were washed with aq. NaHCO3, water and brine, dried over Na2SO4 and concentrated under reduced pressure to give 2.11 g (97% yield) of the sub-title compound as a pink solid. LCMS calc. for C6H4ClF3NO (M+H)+: m/z=198.0. found: 198.0.
  • 10
  • [ 81565-19-7 ]
  • 3-chloro-4-(trifluoromethyl)pyridine-2-carbonitrile [ No CAS ]
  • 11
  • [ 81565-19-7 ]
  • methyl 3-amino-7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylate [ No CAS ]
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