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[ CAS No. 348-65-2 ] {[proInfo.proName]}

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Chemical Structure| 348-65-2
Chemical Structure| 348-65-2
Structure of 348-65-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 348-65-2 ]

CAS No. :348-65-2 MDL No. :MFCD06808806
Formula : C6H4ClF2N Boiling Point : -
Linear Structure Formula :- InChI Key :IKDJKRZDCUNAAB-UHFFFAOYSA-N
M.W :163.55 Pubchem ID :24820301
Synonyms :

Calculated chemistry of [ 348-65-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.77
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 3.05
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 2.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.409 mg/ml ; 0.0025 mol/l
Class : Soluble
Log S (Ali) : -2.25
Solubility : 0.929 mg/ml ; 0.00568 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.2
Solubility : 0.102 mg/ml ; 0.000627 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 348-65-2 ]

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

Application In Synthesis of [ 348-65-2 ]

* 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 [ 348-65-2 ]
  • Downstream synthetic route of [ 348-65-2 ]

[ 348-65-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1481-68-1 ]
  • [ 348-65-2 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 94,95, 97
[2] Journal of the American Chemical Society, 1956, vol. 78, p. 2593,2596
  • 2
  • [ 1435-44-5 ]
  • [ 348-65-2 ]
Reference: [1] Journal of the American Chemical Society, 1956, vol. 78, p. 2593,2596
  • 3
  • [ 90802-25-8 ]
  • [ 348-65-2 ]
Reference: [1] Journal of the American Chemical Society, 1956, vol. 78, p. 2593,2596
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