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[ CAS No. 92346-48-0 ] {[proInfo.proName]}

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Chemical Structure| 92346-48-0
Chemical Structure| 92346-48-0
Structure of 92346-48-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 92346-48-0 ]

CAS No. :92346-48-0 MDL No. :MFCD08234434
Formula : C9H6BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :KEVAWXLTQKEUTN-UHFFFAOYSA-N
M.W : 224.05 Pubchem ID :45789700
Synonyms :

Calculated chemistry of [ 92346-48-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.64
TPSA : 26.03 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) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 2.69
Log Po/w (WLOGP) : 3.1
Log Po/w (MLOGP) : 2.04
Log Po/w (SILICOS-IT) : 3.13
Consensus Log Po/w : 2.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.54
Solubility : 0.0652 mg/ml ; 0.000291 mol/l
Class : Soluble
Log S (Ali) : -2.89
Solubility : 0.289 mg/ml ; 0.00129 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.62
Solubility : 0.00544 mg/ml ; 0.0000243 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 92346-48-0 ]

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 [ 92346-48-0 ]

* 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.

  • Upstream synthesis route of [ 92346-48-0 ]
  • Downstream synthetic route of [ 92346-48-0 ]

[ 92346-48-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 62882-10-4 ]
  • [ 92346-48-0 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, # 23, p. 4325 - 4332
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