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[ CAS No. 432022-88-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 432022-88-3
Chemical Structure| 432022-88-3
Structure of 432022-88-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 432022-88-3 ]

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Product Details of [ 432022-88-3 ]

CAS No. :432022-88-3 MDL No. :MFCD09833419
Formula : C10H11BrO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :TZQNPDBABLCTGL-UHFFFAOYSA-N
M.W : 243.10 Pubchem ID :24820334
Synonyms :

Calculated chemistry of [ 432022-88-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.35
TPSA : 26.3 ?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) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.75
Log Po/w (XLOGP3) : 3.2
Log Po/w (WLOGP) : 2.85
Log Po/w (MLOGP) : 3.25
Log Po/w (SILICOS-IT) : 3.33
Consensus Log Po/w : 3.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.065 mg/ml ; 0.000267 mol/l
Class : Soluble
Log S (Ali) : -3.42
Solubility : 0.0915 mg/ml ; 0.000377 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.11
Solubility : 0.019 mg/ml ; 0.0000782 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 432022-88-3 ]

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

Application In Synthesis of [ 432022-88-3 ]

* 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 [ 432022-88-3 ]
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