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[ CAS No. 364-77-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 364-77-2
Chemical Structure| 364-77-2
Chemical Structure| 364-77-2
Structure of 364-77-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 364-77-2 ]

CAS No. :364-77-2 MDL No. :MFCD00153169
Formula : C6H3FINO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ANPFMDLUEWNKIM-UHFFFAOYSA-N
M.W : 267.00 Pubchem ID :2737347
Synonyms :

Calculated chemistry of [ 364-77-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.94
TPSA : 45.82 Ų

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) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 2.5
Log Po/w (WLOGP) : 2.76
Log Po/w (MLOGP) : 2.22
Log Po/w (SILICOS-IT) : 1.09
Consensus Log Po/w : 2.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.41
Solubility : 0.104 mg/ml ; 0.000391 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.208 mg/ml ; 0.00078 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.262 mg/ml ; 0.000982 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.26

Safety of [ 364-77-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 364-77-2 ]

* 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 [ 364-77-2 ]
  • Downstream synthetic route of [ 364-77-2 ]

[ 364-77-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 364-77-2 ]
  • [ 544-92-3 ]
  • [ 80517-21-1 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1987, vol. 52, # 7, p. 1811 - 1833
  • 2
  • [ 364-77-2 ]
  • [ 544-92-3 ]
  • [ 68-12-2 ]
  • [ 28340-62-7 ]
  • [ 80517-21-1 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1987, vol. 52, # 7, p. 1811 - 1833
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