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[ CAS No. 433-94-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 433-94-3
Chemical Structure| 433-94-3
Chemical Structure| 433-94-3
Structure of 433-94-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 433-94-3 ]

CAS No. :433-94-3 MDL No. :MFCD00272565
Formula : C7H5ClF3N Boiling Point : -
Linear Structure Formula :- InChI Key :OTRRSPQJZRCMDA-UHFFFAOYSA-N
M.W : 195.57 Pubchem ID :2756384
Synonyms :

Calculated chemistry of [ 433-94-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.86
TPSA : 26.02 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) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 2.75
Log Po/w (WLOGP) : 4.1
Log Po/w (MLOGP) : 3.15
Log Po/w (SILICOS-IT) : 2.77
Consensus Log Po/w : 2.92

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.159 mg/ml ; 0.000815 mol/l
Class : Soluble
Log S (Ali) : -2.95
Solubility : 0.219 mg/ml ; 0.00112 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.54
Solubility : 0.0558 mg/ml ; 0.000285 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 433-94-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P403+P235-P501 UN#:N/A
Hazard Statements:H227-H302+H312+H332-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 433-94-3 ]

* 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 [ 433-94-3 ]
  • Downstream synthetic route of [ 433-94-3 ]

[ 433-94-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 75-63-8 ]
  • [ 95-51-2 ]
  • [ 433-94-3 ]
  • [ 39885-50-2 ]
  • [ 88-17-5 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990, # 8, p. 2293 - 2299
  • 2
  • [ 75-63-8 ]
  • [ 106-47-8 ]
  • [ 433-94-3 ]
  • [ 39885-50-2 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1987, p. 1701 - 1703
  • 3
  • [ 2314-97-8 ]
  • [ 95-51-2 ]
  • [ 433-94-3 ]
  • [ 39885-50-2 ]
Reference: [1] Journal of Fluorine Chemistry, 2010, vol. 131, # 1, p. 98 - 105
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