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[ CAS No. 89634-75-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 89634-75-3
Chemical Structure| 89634-75-3
Chemical Structure| 89634-75-3
Structure of 89634-75-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 89634-75-3 ]

CAS No. :89634-75-3 MDL No. :MFCD07782058
Formula : C7H3ClF4 Boiling Point : -
Linear Structure Formula :- InChI Key :CBMMVERXHJUMCM-UHFFFAOYSA-N
M.W : 198.55 Pubchem ID :13609145
Synonyms :

Calculated chemistry of [ 89634-75-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.41
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 4.25
Log Po/w (WLOGP) : 5.07
Log Po/w (MLOGP) : 4.37
Log Po/w (SILICOS-IT) : 3.91
Consensus Log Po/w : 3.95

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.05
Solubility : 0.0176 mg/ml ; 0.0000886 mol/l
Class : Moderately soluble
Log S (Ali) : -3.96
Solubility : 0.0217 mg/ml ; 0.000109 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.18
Solubility : 0.013 mg/ml ; 0.0000656 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.47

Safety of [ 89634-75-3 ]

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

Application In Synthesis of [ 89634-75-3 ]

* 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 [ 89634-75-3 ]
  • Downstream synthetic route of [ 89634-75-3 ]

[ 89634-75-3 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 89634-75-3 ]
  • [ 6294-93-5 ]
Reference: [1] Patent: US4470930, 1984, A,
[2] Patent: US4582948, 1986, A,
  • 2
  • [ 320-51-4 ]
  • [ 89634-75-3 ]
Reference: [1] Patent: US4607041, 1986, A,
  • 3
  • [ 104044-24-8 ]
  • [ 89634-75-3 ]
  • [ 117772-28-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 1837 - 1844
  • 4
  • [ 95445-79-7 ]
  • [ 89634-75-3 ]
  • [ 117751-90-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 1837 - 1844
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 1837 - 1844
  • 5
  • [ 574-98-1 ]
  • [ 95445-79-7 ]
  • [ 3485-84-5 ]
  • [ 89634-75-3 ]
  • [ 117751-90-3 ]
  • [ 117752-00-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 1837 - 1844
  • 6
  • [ 574-98-1 ]
  • [ 95445-79-7 ]
  • [ 3485-84-5 ]
  • [ 89634-75-3 ]
  • [ 117751-90-3 ]
  • [ 117752-01-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 1837 - 1844
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