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[ CAS No. 29540-84-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 29540-84-9
Chemical Structure| 29540-84-9
Chemical Structure| 29540-84-9
Structure of 29540-84-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 29540-84-9 ]

CAS No. :29540-84-9 MDL No. :MFCD07784323
Formula : C7H4ClF3O3S Boiling Point : -
Linear Structure Formula :- InChI Key :NIIJLHLBNABUFL-UHFFFAOYSA-N
M.W : 260.62 Pubchem ID :581424
Synonyms :

Calculated chemistry of [ 29540-84-9 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.1
TPSA : 51.75 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 3.3
Log Po/w (WLOGP) : 4.91
Log Po/w (MLOGP) : 2.52
Log Po/w (SILICOS-IT) : 1.97
Consensus Log Po/w : 2.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.63
Solubility : 0.0607 mg/ml ; 0.000233 mol/l
Class : Soluble
Log S (Ali) : -4.06
Solubility : 0.0226 mg/ml ; 0.0000866 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.57
Solubility : 0.0703 mg/ml ; 0.00027 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.37

Safety of [ 29540-84-9 ]

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 [ 29540-84-9 ]

* 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 [ 29540-84-9 ]
  • Downstream synthetic route of [ 29540-84-9 ]

[ 29540-84-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 29540-84-9 ]
  • [ 98-80-6 ]
  • [ 17763-78-9 ]
Reference: [1] Journal of the American Chemical Society, 2000, vol. 122, # 17, p. 4020 - 4028
  • 2
  • [ 29540-84-9 ]
  • [ 960-16-7 ]
  • [ 17763-78-9 ]
Reference: [1] Journal of the American Chemical Society, 2002, vol. 124, # 22, p. 6343 - 6348
  • 3
  • [ 29540-84-9 ]
  • [ 934-56-5 ]
  • [ 17763-78-9 ]
  • [ 2051-62-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2011, vol. 50, # 35, p. 8192 - 8195
  • 4
  • [ 29540-84-9 ]
  • [ 960-16-7 ]
  • [ 17763-78-9 ]
  • [ 2051-62-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2011, vol. 50, # 35, p. 8192 - 8195
  • 5
  • [ 29540-84-9 ]
  • [ 78782-17-9 ]
  • [ 517920-59-1 ]
Reference: [1] RSC Advances, 2016, vol. 6, # 57, p. 51932 - 51935
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