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[ CAS No. 929617-35-6 ] {[proInfo.proName]}

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Chemical Structure| 929617-35-6
Chemical Structure| 929617-35-6
Structure of 929617-35-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 929617-35-6 ]

CAS No. :929617-35-6 MDL No. :MFCD11518975
Formula : C6H4BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :AVTKMQORQDZRPF-UHFFFAOYSA-N
M.W : 198.02 Pubchem ID :45789778
Synonyms :

Calculated chemistry of [ 929617-35-6 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.59
TPSA : 41.57 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) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.97
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 1.72
Log Po/w (MLOGP) : 0.68
Log Po/w (SILICOS-IT) : 2.28
Consensus Log Po/w : 1.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.69
Solubility : 0.409 mg/ml ; 0.00207 mol/l
Class : Soluble
Log S (Ali) : -1.99
Solubility : 2.02 mg/ml ; 0.0102 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.0797 mg/ml ; 0.000403 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 929617-35-6 ]

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 [ 929617-35-6 ]

* 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 [ 929617-35-6 ]
  • Downstream synthetic route of [ 929617-35-6 ]

[ 929617-35-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 156118-16-0 ]
  • [ 929617-35-6 ]
YieldReaction ConditionsOperation in experiment
59% at 20℃; To a solutionof 27(4.00 g, 21.4 mmol) in AcOH (300 ml) was added NaNO2 (1.48 g, 21.4mmol) and stirred overnight at roomtemperature. The reaction mixture was concentrated in vacuo. The residue was diluted with EtOAc and washed with saturatedNaHCO3 aqueous solution and brine. Theorganic layer was dried over anhydrous MgSO4 and reduced underpressure. The residue was purified bysilica gel column chromatography (0-50percent EtOAc in hexanes) to afford 28 as a yellow solid (2.48 g, 59percentyield).1H NMR (300 MHz, CDCl3): δ ppm7.86 - 7.90 (m, 1 H), 8.09 - 8.14 (m, 1 H), 8.83 - 8.88 (m, 1 H).MS ESI/APCI Dual m/z: 198 [M+H] .
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 22, p. 5258 - 5264
[2] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 15, p. 3441 - 3446
[3] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 6, p. 2441 - 2452
[4] Patent: WO2017/23984, 2017, A1, . Location in patent: Paragraph 0611
[5] Patent: WO2017/23980, 2017, A1, . Location in patent: Paragraph 0612
[6] Patent: WO2017/24026, 2017, A1, . Location in patent: Paragraph 0614; 0616
  • 2
  • [ 156118-16-0 ]
  • [ 543-87-3 ]
  • [ 929617-35-6 ]
Reference: [1] Patent: WO2017/23975, 2017, A1, . Location in patent: Paragraph 0610; 0612
  • 3
  • [ 23056-47-5 ]
  • [ 929617-35-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 6, p. 2441 - 2452
[2] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 22, p. 5258 - 5264
[3] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 15, p. 3441 - 3446
[4] Patent: WO2017/23975, 2017, A1,
[5] Patent: WO2017/23984, 2017, A1,
[6] Patent: WO2017/23980, 2017, A1,
[7] Patent: WO2017/24026, 2017, A1,
  • 4
  • [ 929617-35-6 ]
  • [ 1357947-08-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 22, p. 5258 - 5264
[2] Patent: WO2013/24002, 2013, A1, . Location in patent: Page/Page column 128
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