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[ CAS No. 1542-34-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1542-34-3
Chemical Structure| 1542-34-3
Chemical Structure| 1542-34-3
Structure of 1542-34-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1542-34-3 ]

CAS No. :1542-34-3 MDL No. :MFCD07774190
Formula : C6H4F2IN Boiling Point : -
Linear Structure Formula :- InChI Key :CHXXMQJPYOKYSB-UHFFFAOYSA-N
M.W : 255.00 Pubchem ID :12982461
Synonyms :

Calculated chemistry of [ 1542-34-3 ]

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 : 43.48
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) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 3.26
Log Po/w (SILICOS-IT) : 2.95
Consensus Log Po/w : 2.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.18
Solubility : 0.168 mg/ml ; 0.000658 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 1.38 mg/ml ; 0.00541 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.55
Solubility : 0.0717 mg/ml ; 0.000281 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.97

Safety of [ 1542-34-3 ]

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 [ 1542-34-3 ]

* 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 [ 1542-34-3 ]
  • Downstream synthetic route of [ 1542-34-3 ]

[ 1542-34-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 372-39-4 ]
  • [ 1542-34-3 ]
Reference: [1] Journal of Fluorine Chemistry, 2003, vol. 124, # 1, p. 39 - 43
[2] Synthetic Communications, 2009, vol. 39, # 6, p. 1100 - 1108
[3] Journal of Organic Chemistry, 1961, vol. 26, p. 3351 - 3356
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