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[ CAS No. 66999-64-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 66999-64-2
Chemical Structure| 66999-64-2
Chemical Structure| 66999-64-2
Structure of 66999-64-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 66999-64-2 ]

CAS No. :66999-64-2 MDL No. :MFCD28040750
Formula : C6H3BrClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :BUCCMVKMXZJZPJ-UHFFFAOYSA-N
M.W : 232.47 Pubchem ID :324434
Synonyms :

Calculated chemistry of [ 66999-64-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.7
TPSA : 30.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 3.16
Log Po/w (WLOGP) : 2.15
Log Po/w (MLOGP) : 2.35
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.88
Solubility : 0.0308 mg/ml ; 0.000133 mol/l
Class : Soluble
Log S (Ali) : -3.46
Solubility : 0.0798 mg/ml ; 0.000343 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.19
Solubility : 0.15 mg/ml ; 0.000647 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.07

Safety of [ 66999-64-2 ]

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 [ 66999-64-2 ]

* 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.

  • Downstream synthetic route of [ 66999-64-2 ]
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