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[ CAS No. 1095823-39-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1095823-39-4
Chemical Structure| 1095823-39-4
Chemical Structure| 1095823-39-4
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Product Details of [ 1095823-39-4 ]

CAS No. :1095823-39-4 MDL No. :MFCD18255015
Formula : C6H4ClF3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :RVHOCQUEFYITIV-UHFFFAOYSA-N
M.W : 196.56 Pubchem ID :53420311
Synonyms :

Calculated chemistry of [ 1095823-39-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.65
TPSA : 38.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 2.02
Log Po/w (WLOGP) : 3.5
Log Po/w (MLOGP) : 1.92
Log Po/w (SILICOS-IT) : 2.33
Consensus Log Po/w : 2.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.455 mg/ml ; 0.00232 mol/l
Class : Soluble
Log S (Ali) : -2.46
Solubility : 0.675 mg/ml ; 0.00343 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.17
Solubility : 0.132 mg/ml ; 0.000673 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 1095823-39-4 ]

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

Application In Synthesis of [ 1095823-39-4 ]

* 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 [ 1095823-39-4 ]
  • Downstream synthetic route of [ 1095823-39-4 ]

[ 1095823-39-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 106447-97-6 ]
  • [ 1095823-39-4 ]
YieldReaction ConditionsOperation in experiment
65% With 1,3-dichloro-5,5-dimethylhydantoin In N,N-dimethyl-formamide at 20℃; for 2 h; Synthesis of Compound A.6. To a solution of 2-amino-4-trifluoropyridine (2.00 g, 0.0123 mol) in DMF (4 mL, 0.05 mol) was added a solution of 1,3-dichloro-5,5-dimethylhydantoin (1.4 g, 0.0074 mol) in DMF (4 mL) dropwise. The reaction was stirred at RT for 2 hr, whereupon the reaction mixture was diluted with ether (80 mL) and washed with water (10 mL). The organic phase was dried and concentrated to give the crude product, which was purified on combiflash (0-20percent EtOAc/Hexanes) to give compound A.6 as light yellow oil. (65percent yield); 1H NMR: (DMSO-d6) δ 8.16 (s, 1H), 6.87 (s, 1H), 6.76 (brs, 1H); MS: m/z 197 [M+1]+.
65% With 1,3-dichloro-5,5-dimethylhydantoin In N,N-dimethyl-formamide at 20℃; for 2 h; To a solution of 2-amino-4-trifluoropyridine (2.00 g, 0.0123 mol) in DMF (4 mL, 0.05 mol) was added a solution of 1,3-dichloro-5,5-dimethylhydantoin (1.4 g, 0.0074 mol) in DMF (4 mL) dropwise. The reaction was stirred at RT for 2 hr, whereupon the reaction mixture was diluted with ether (80 mL) and washed with water (10 mL). The organic phase was dried and concentrated to give the crude product, which was purified on combiflash (0-20percent EtOAc/Hexanes) to give compound A.6 as light yellow oil. (65percent yield); 1H NMR: (DMSO-d6) δ 8.16 (s, 1 H), 6.87 (s, 1 H), 6.76 (brs, 1 H); LCMS: m/z 197 [M+1]+.
65% at 20℃; To a solution of 2-amino^l- trifluoromethyl-pyridine (2.00 g, 0.0123 mol) in DMF (4 mL, 0.05 mol) was added a solution of 1,3-dichloro-5,5- dimethylhydantoin (1.4 g, 0.0074 mol) in DMF (4 mL) dropwise. The reaction was stirred at room temperature for 2 hr, whereupon the reaction mixture was diluted with ether (80 mL) and washed with water (10 mL). The organic phase was dried and concentrated to give the crude product, which was purified on combiflash (0-20percent EtOAc/Hexanes) to give compound G.5 as light yellow oil. (65percent yield); 1H NMR: (DMSO-d6) δ 8.16 (s, 1H), 6.87 (s, 1H), 6.76 (brs, 1H); LCMS: m/z 197 [M+l].
Reference: [1] Patent: US2009/5359, 2009, A1, . Location in patent: Page/Page column 33
[2] Patent: US2009/36419, 2009, A1, . Location in patent: Page/Page column 78
[3] Patent: WO2010/78408, 2010, A1, . Location in patent: Page/Page column 86; 87; 88
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