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[ CAS No. 64248-58-4 ] {[proInfo.proName]}

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Chemical Structure| 64248-58-4
Chemical Structure| 64248-58-4
Structure of 64248-58-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 64248-58-4 ]

CAS No. :64248-58-4 MDL No. :MFCD00044630
Formula : C6H3F2I Boiling Point : -
Linear Structure Formula :- InChI Key :KSASJELKLBIMSG-UHFFFAOYSA-N
M.W :239.99 Pubchem ID :2724444
Synonyms :

Calculated chemistry of [ 64248-58-4 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.08
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 2.77
Log Po/w (WLOGP) : 3.41
Log Po/w (MLOGP) : 4.06
Log Po/w (SILICOS-IT) : 3.67
Consensus Log Po/w : 3.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0651 mg/ml ; 0.000271 mol/l
Class : Soluble
Log S (Ali) : -2.43
Solubility : 0.901 mg/ml ; 0.00375 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.91
Solubility : 0.0294 mg/ml ; 0.000122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.44

Safety of [ 64248-58-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 64248-58-4 ]

* 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 [ 64248-58-4 ]
  • Downstream synthetic route of [ 64248-58-4 ]

[ 64248-58-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 348-61-8 ]
  • [ 64248-58-4 ]
Reference: [1] Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, 2002, vol. 373, p. 17 - 24
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