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[ CAS No. 117103-53-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 117103-53-4
Chemical Structure| 117103-53-4
Chemical Structure| 117103-53-4
Structure of 117103-53-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 117103-53-4 ]

CAS No. :117103-53-4 MDL No. :MFCD11870741
Formula : C4H2BrN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AODWTNYHOYDRJJ-UHFFFAOYSA-N
M.W : 203.98 Pubchem ID :14086959
Synonyms :

Calculated chemistry of [ 117103-53-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.55
TPSA : 71.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.88
Log Po/w (XLOGP3) : 0.97
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : 0.47
Log Po/w (SILICOS-IT) : -0.38
Consensus Log Po/w : 0.62

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.09
Solubility : 1.64 mg/ml ; 0.00806 mol/l
Class : Soluble
Log S (Ali) : -2.06
Solubility : 1.77 mg/ml ; 0.00868 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.89
Solubility : 2.62 mg/ml ; 0.0129 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.57

Safety of [ 117103-53-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 117103-53-4 ]

* 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.

  • Upstream synthesis route of [ 117103-53-4 ]
  • Downstream synthetic route of [ 117103-53-4 ]

[ 117103-53-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 117103-52-3 ]
  • [ 117103-53-4 ]
Reference: [1] Tetrahedron, 1988, vol. 44, # 10, p. 2977 - 2984
[2] Patent: WO2015/96035, 2015, A1, . Location in patent: Page/Page column 68
[3] Patent: WO2015/100147, 2015, A1, . Location in patent: Page/Page column 69
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