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[ CAS No. 6797-79-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6797-79-1
Chemical Structure| 6797-79-1
Chemical Structure| 6797-79-1
Structure of 6797-79-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6797-79-1 ]

CAS No. :6797-79-1 MDL No. :MFCD00079729
Formula : C6H3ClFI Boiling Point : -
Linear Structure Formula :- InChI Key :RSTFBOIFYXJIMR-UHFFFAOYSA-N
M.W : 256.44 Pubchem ID :2736562
Synonyms :

Calculated chemistry of [ 6797-79-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.13
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 3.3
Log Po/w (WLOGP) : 3.5
Log Po/w (MLOGP) : 4.22
Log Po/w (SILICOS-IT) : 3.89
Consensus Log Po/w : 3.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.0
Solubility : 0.0255 mg/ml ; 0.0000995 mol/l
Class : Moderately soluble
Log S (Ali) : -2.98
Solubility : 0.271 mg/ml ; 0.00106 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.25
Solubility : 0.0146 mg/ml ; 0.0000568 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.35

Safety of [ 6797-79-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6797-79-1 ]

* 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 [ 6797-79-1 ]
  • Downstream synthetic route of [ 6797-79-1 ]

[ 6797-79-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 6797-79-1 ]
  • [ 39224-18-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 46, p. 14694 - 14697[2] Angew. Chem., 2017, vol. 129, # 47, p. 14886 - 14889,4
  • 2
  • [ 6797-79-1 ]
  • [ 50558-21-9 ]
  • [ 39224-18-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 46, p. 14694 - 14697[2] Angew. Chem., 2017, vol. 129, # 47, p. 14886 - 14889,4
  • 3
  • [ 121-43-7 ]
  • [ 6797-79-1 ]
  • [ 160591-91-3 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 46, p. 14694 - 14697[2] Angew. Chem., 2017, vol. 129, # 47, p. 14886 - 14889,4
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