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[ CAS No. 340809-48-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 340809-48-5
Chemical Structure| 340809-48-5
Chemical Structure| 340809-48-5
Structure of 340809-48-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 340809-48-5 ]

CAS No. :340809-48-5 MDL No. :MFCD18258830
Formula : C7H7F3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :BMHDTBXWBPSDPI-UHFFFAOYSA-N
M.W : 176.14 Pubchem ID :21588484
Synonyms :

Calculated chemistry of [ 340809-48-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.61
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) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 1.46
Log Po/w (WLOGP) : 3.15
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 2.09
Consensus Log Po/w : 1.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.16
Solubility : 1.23 mg/ml ; 0.00698 mol/l
Class : Soluble
Log S (Ali) : -1.88
Solubility : 2.3 mg/ml ; 0.0131 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.204 mg/ml ; 0.00116 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 340809-48-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 340809-48-5 ]

* 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 [ 340809-48-5 ]

[ 340809-48-5 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 220870-77-9 ]
  • [ 340809-48-5 ]
YieldReaction ConditionsOperation in experiment
89% With potassium carbonate; sodium iodide; Chloroacetamide In N,N-dimethyl-formamide at 50 - 150℃;
Multi-step reaction with 2 steps 1: 70 percent / K2CO3; NaI / acetone / 48 h / Heating 2: 92 percent / K2CO3 / dimethylformamide / 8 h / Heating
  • 2
  • [ 340809-48-5 ]
  • 6-(trifluoromethyl)-1H-pyrazolo[4,3-c]pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
64% Stage #1: 4-amino-5-methyl-2-(trifluoromethyl)pyridine With sulfuric acid; sodium nitrite In water at 0 - 5℃; for 0.166667h; Stage #2: With acetic acid at 0 - 20℃; for 1.5h;
  • 3
  • [ 340809-51-0 ]
  • [ 340809-48-5 ]
YieldReaction ConditionsOperation in experiment
92% With potassium carbonate In N,N-dimethyl-formamide for 8h; Heating;
  • 4
  • [ 204516-19-8 ]
  • [ 340809-48-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 94 percent / aq. NH3 / methanol / Heating 2: 89 percent / 2-chloroacetamide; K2CO3; NaI / dimethylformamide / 50 - 150 °C
Multi-step reaction with 3 steps 1: 94 percent / aq. NH3 / methanol / Heating 2: 70 percent / K2CO3; NaI / acetone / 48 h / Heating 3: 92 percent / K2CO3 / dimethylformamide / 8 h / Heating
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