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[ CAS No. 777-28-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 777-28-6
Chemical Structure| 777-28-6
Chemical Structure| 777-28-6
Structure of 777-28-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 777-28-6 ]

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Alternatived Products of [ 777-28-6 ]

Product Details of [ 777-28-6 ]

CAS No. :777-28-6 MDL No. :MFCD01764783
Formula : C9H8F2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :KELQPDLVHXMGBI-UHFFFAOYSA-N
M.W :202.15 Pubchem ID :302884
Synonyms :

Calculated chemistry of [ 777-28-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.24
TPSA : 46.53 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) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 1.59
Log Po/w (WLOGP) : 2.66
Log Po/w (MLOGP) : 2.21
Log Po/w (SILICOS-IT) : 2.29
Consensus Log Po/w : 2.1

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.15
Solubility : 1.44 mg/ml ; 0.00711 mol/l
Class : Soluble
Log S (Ali) : -2.18
Solubility : 1.34 mg/ml ; 0.00663 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.263 mg/ml ; 0.0013 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 777-28-6 ]

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

Application In Synthesis of [ 777-28-6 ]

* 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 [ 777-28-6 ]

[ 777-28-6 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 107-94-8 ]
  • [ 367-27-1 ]
  • [ 777-28-6 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide
  • 2
  • [ 367-25-9 ]
  • [ 777-28-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: aqueous sulfuric acid; sodium nitrite / Erhitzen des Reaktionsgemisches mit Kupfer(II)-sulfat auf 180grad 2: aq. NaOH solution
  • 3
  • [ 57-57-8 ]
  • [ 367-27-1 ]
  • [ 24615-84-7 ]
  • [ 777-28-6 ]
  • 4
  • [ 367-27-1 ]
  • [ 107-13-1 ]
  • [ 777-28-6 ]
YieldReaction ConditionsOperation in experiment
Stage #1: 2,4-difluorophenol; acrylonitrile With benzyltrimethylammonium chloride for 120h; Reflux; Stage #2: With hydrogenchloride for 16h; Reflux;
Same Skeleton Products
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