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[ CAS No. 59352-90-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 59352-90-8
Chemical Structure| 59352-90-8
Chemical Structure| 59352-90-8
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Product Details of [ 59352-90-8 ]

CAS No. :59352-90-8 MDL No. :MFCD00160167
Formula : C6H8BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :XFHAYQGHHKCVBA-UHFFFAOYSA-N
M.W : 202.05 Pubchem ID :101022
Synonyms :

Calculated chemistry of [ 59352-90-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.71
TPSA : 64.93 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 0.91
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : 0.72
Log Po/w (SILICOS-IT) : 1.06
Consensus Log Po/w : 1.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.11
Solubility : 1.57 mg/ml ; 0.00776 mol/l
Class : Soluble
Log S (Ali) : -1.86
Solubility : 2.8 mg/ml ; 0.0138 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.55
Solubility : 0.567 mg/ml ; 0.00281 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 59352-90-8 ]

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 [ 59352-90-8 ]

* 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 [ 59352-90-8 ]
  • Downstream synthetic route of [ 59352-90-8 ]

[ 59352-90-8 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 59352-90-8 ]
  • [ 27582-24-7 ]
Reference: [1] Journal of the American Chemical Society, 1957, vol. 79, p. 6421,6423,6424
  • 2
  • [ 59352-90-8 ]
  • [ 638-49-3 ]
  • [ 28279-41-6 ]
Reference: [1] Russian Journal of Applied Chemistry, 2005, vol. 78, # 5, p. 787 - 790
  • 3
  • [ 64-18-6 ]
  • [ 59352-90-8 ]
  • [ 28279-41-6 ]
Reference: [1] Journal of the American Chemical Society, 1957, vol. 79, p. 6421,6423,6424
  • 4
  • [ 68957-50-6 ]
  • [ 59352-90-8 ]
Reference: [1] Russian Journal of Applied Chemistry, 2005, vol. 78, # 5, p. 787 - 790
[2] Journal of the American Chemical Society, 1957, vol. 79, p. 6421,6423,6424
[3] Patent: US2011/82138, 2011, A1, . Location in patent: Page/Page column 20
  • 5
  • [ 42753-71-9 ]
  • [ 59352-90-8 ]
Reference: [1] Russian Journal of Applied Chemistry, 2005, vol. 78, # 5, p. 787 - 790
[2] Journal of the American Chemical Society, 1957, vol. 79, p. 6421,6423,6424
[3] Patent: US2011/82138, 2011, A1,
  • 6
  • [ 1824-81-3 ]
  • [ 59352-90-8 ]
Reference: [1] Russian Journal of Applied Chemistry, 2005, vol. 78, # 5, p. 787 - 790
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