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[ CAS No. 79055-59-7 ] {[proInfo.proName]}

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Chemical Structure| 79055-59-7
Chemical Structure| 79055-59-7
Structure of 79055-59-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 79055-59-7 ]

CAS No. :79055-59-7 MDL No. :MFCD12400760
Formula : C6H7BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :GKNGDJAGDPAQHO-UHFFFAOYSA-N
M.W : 187.04 Pubchem ID :12643710
Synonyms :

Calculated chemistry of [ 79055-59-7 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.31
TPSA : 38.91 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) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 1.78
Consensus Log Po/w : 1.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.5
Solubility : 0.59 mg/ml ; 0.00316 mol/l
Class : Soluble
Log S (Ali) : -2.03
Solubility : 1.75 mg/ml ; 0.00936 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.91
Solubility : 0.232 mg/ml ; 0.00124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 79055-59-7 ]

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 [ 79055-59-7 ]

* 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 [ 79055-59-7 ]
  • Downstream synthetic route of [ 79055-59-7 ]

[ 79055-59-7 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 60323-99-1 ]
  • [ 79055-59-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 7, p. 1892 - 1897
[2] Patent: WO2013/59587, 2013, A1, . Location in patent: Page/Page column 166
[3] Patent: EP2768509, 2017, B1, . Location in patent: Paragraph 0616; 0617
  • 2
  • [ 5315-25-3 ]
  • [ 79055-59-7 ]
Reference: [1] Patent: EP2768509, 2017, B1,
[2] Patent: WO2013/59587, 2013, A1,
  • 3
  • [ 79055-52-0 ]
  • [ 89464-77-7 ]
  • [ 79055-59-7 ]
  • [ 524718-27-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 10, p. 1759 - 1762
  • 4
  • [ 91668-84-7 ]
  • [ 79055-59-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 7, p. 1892 - 1897
[2] Patent: WO2013/59587, 2013, A1,
[3] Patent: EP2768509, 2017, B1,
  • 5
  • [ 79055-52-0 ]
  • [ 89464-77-7 ]
  • [ 79055-59-7 ]
  • [ 524718-27-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 10, p. 1759 - 1762
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