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[ CAS No. 938458-80-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 938458-80-1
Chemical Structure| 938458-80-1
Chemical Structure| 938458-80-1
Structure of 938458-80-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 938458-80-1 ]

CAS No. :938458-80-1 MDL No. :MFCD09055180
Formula : C9H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :FEFKLDDJMPFJHS-UHFFFAOYSA-N
M.W : 226.07 Pubchem ID :27282741
Synonyms :

Calculated chemistry of [ 938458-80-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.48
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) : -5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.62
Log Po/w (XLOGP3) : 3.29
Log Po/w (WLOGP) : 3.15
Log Po/w (MLOGP) : 2.35
Log Po/w (SILICOS-IT) : 3.33
Consensus Log Po/w : 2.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.8
Solubility : 0.0356 mg/ml ; 0.000157 mol/l
Class : Soluble
Log S (Ali) : -3.51
Solubility : 0.0696 mg/ml ; 0.000308 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.57
Solubility : 0.00614 mg/ml ; 0.0000272 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.47

Safety of [ 938458-80-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 938458-80-1 ]

* 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 [ 938458-80-1 ]
  • Downstream synthetic route of [ 938458-80-1 ]

[ 938458-80-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 40925-68-6 ]
  • [ 7424-54-6 ]
  • [ 938458-80-1 ]
Reference: [1] Journal of Organic Chemistry, 2014, vol. 79, # 13, p. 6310 - 6314
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