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[ CAS No. 20073-19-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 20073-19-2
Chemical Structure| 20073-19-2
Structure of 20073-19-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 20073-19-2 ]

CAS No. :20073-19-2 MDL No. :MFCD20534855
Formula : C10H7BrO4 Boiling Point : -
Linear Structure Formula :- InChI Key :RKNWDMISPSACLI-UHFFFAOYSA-N
M.W : 271.06 Pubchem ID :12355505
Synonyms :

Calculated chemistry of [ 20073-19-2 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.37
TPSA : 59.67 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) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 2.85
Log Po/w (WLOGP) : 2.9
Log Po/w (MLOGP) : 1.5
Log Po/w (SILICOS-IT) : 2.41
Consensus Log Po/w : 2.33

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.63
Solubility : 0.0638 mg/ml ; 0.000235 mol/l
Class : Soluble
Log S (Ali) : -3.76
Solubility : 0.0469 mg/ml ; 0.000173 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.64
Solubility : 0.062 mg/ml ; 0.000229 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.42

Safety of [ 20073-19-2 ]

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 [ 20073-19-2 ]

* 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 [ 20073-19-2 ]
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