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[ CAS No. 56481-29-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 56481-29-9
Chemical Structure| 56481-29-9
Chemical Structure| 56481-29-9
Structure of 56481-29-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 56481-29-9 ]

CAS No. :56481-29-9 MDL No. :MFCD09999201
Formula : C7H6BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :GBRDDLIUWYQWSE-UHFFFAOYSA-N
M.W : 212.05 Pubchem ID :296224
Synonyms :

Calculated chemistry of [ 56481-29-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.65
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) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 1.8
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : 1.58
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.15
Solubility : 0.151 mg/ml ; 0.000714 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.722 mg/ml ; 0.0034 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.233 mg/ml ; 0.0011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.26

Safety of [ 56481-29-9 ]

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 [ 56481-29-9 ]

* 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 [ 56481-29-9 ]
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