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[ CAS No. 502496-21-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 502496-21-1
Chemical Structure| 502496-21-1
Structure of 502496-21-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 502496-21-1 ]

CAS No. :502496-21-1 MDL No. :MFCD03094163
Formula : C7H7ClF4N2 Boiling Point : -
Linear Structure Formula :- InChI Key :LNQZKXJBQIKMPS-UHFFFAOYSA-N
M.W : 230.59 Pubchem ID :44717384
Synonyms :

Calculated chemistry of [ 502496-21-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.57
TPSA : 38.05 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) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.95
Log Po/w (WLOGP) : 4.31
Log Po/w (MLOGP) : 3.18
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 2.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.31
Solubility : 0.112 mg/ml ; 0.000486 mol/l
Class : Soluble
Log S (Ali) : -3.41
Solubility : 0.0894 mg/ml ; 0.000388 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.26
Solubility : 0.127 mg/ml ; 0.000551 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 502496-21-1 ]

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 [ 502496-21-1 ]

* 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.

  • Downstream synthetic route of [ 502496-21-1 ]
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