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[ CAS No. 19128-48-4 ] {[proInfo.proName]}

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Chemical Structure| 19128-48-4
Chemical Structure| 19128-48-4
Structure of 19128-48-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 19128-48-4 ]

CAS No. :19128-48-4 MDL No. :MFCD15527221
Formula : C6H3BrClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UYTRBIUOIKOGQO-UHFFFAOYSA-N
M.W : 236.45 Pubchem ID :22252935
Synonyms :

Calculated chemistry of [ 19128-48-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.97
TPSA : 45.82 ?2

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) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 3.11
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 3.04
Log Po/w (SILICOS-IT) : 1.02
Consensus Log Po/w : 2.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.6
Solubility : 0.059 mg/ml ; 0.000249 mol/l
Class : Soluble
Log S (Ali) : -3.74
Solubility : 0.043 mg/ml ; 0.000182 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.25
Solubility : 0.132 mg/ml ; 0.000558 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 19128-48-4 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 19128-48-4 ]

* 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.

  • Downstream synthetic route of [ 19128-48-4 ]
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