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[ CAS No. 58476-59-8 ] {[proInfo.proName]}

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Chemical Structure| 58476-59-8
Chemical Structure| 58476-59-8
Structure of 58476-59-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 58476-59-8 ]

CAS No. :58476-59-8 MDL No. :MFCD00092900
Formula : C12H9BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GMFUKKONFZISMI-UHFFFAOYSA-N
M.W : 293.12 Pubchem ID :12000290
Synonyms :

Calculated chemistry of [ 58476-59-8 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 72.51
TPSA : 57.85 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 4.35
Log Po/w (WLOGP) : 4.1
Log Po/w (MLOGP) : 3.64
Log Po/w (SILICOS-IT) : 1.18
Consensus Log Po/w : 3.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.72
Solubility : 0.00556 mg/ml ; 0.000019 mol/l
Class : Moderately soluble
Log S (Ali) : -5.28
Solubility : 0.00154 mg/ml ; 0.00000525 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.19
Solubility : 0.00189 mg/ml ; 0.00000646 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.81

Safety of [ 58476-59-8 ]

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

Application In Synthesis of [ 58476-59-8 ]

* 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 [ 58476-59-8 ]
  • Downstream synthetic route of [ 58476-59-8 ]

[ 58476-59-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 58476-59-8 ]
  • [ 760212-58-6 ]
Reference: [1] Patent: EP2524913, 2012, A1,
[2] Green Chemistry, 2013, vol. 15, # 3, p. 798 - 810
[3] Tetrahedron, 2014, vol. 70, # 18, p. 2992 - 2998
[4] Patent: CN102977129, 2016, B,
[5] Patent: US9548460, 2017, B2,
  • 2
  • [ 58476-59-8 ]
  • [ 867044-33-5 ]
Reference: [1] Patent: CN102977129, 2016, B,
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