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[ CAS No. 794592-13-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 794592-13-5
Chemical Structure| 794592-13-5
Chemical Structure| 794592-13-5
Structure of 794592-13-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 794592-13-5 ]

CAS No. :794592-13-5 MDL No. :MFCD15523779
Formula : C9H10BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZZKIZHFVMLOYHR-UHFFFAOYSA-N
M.W : 244.09 Pubchem ID :53418426
Synonyms :

Calculated chemistry of [ 794592-13-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.99
TPSA : 39.19 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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.51
Log Po/w (XLOGP3) : 2.46
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 2.67
Consensus Log Po/w : 2.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.05
Solubility : 0.219 mg/ml ; 0.000898 mol/l
Class : Soluble
Log S (Ali) : -2.93
Solubility : 0.289 mg/ml ; 0.00118 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.75
Solubility : 0.0432 mg/ml ; 0.000177 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 794592-13-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 794592-13-5 ]

* 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 [ 794592-13-5 ]
  • Downstream synthetic route of [ 794592-13-5 ]

[ 794592-13-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 794592-13-5 ]
  • [ 1375301-90-8 ]
Reference: [1] Patent: WO2013/54291, 2013, A1,
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