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[ CAS No. 957230-70-5 ] {[proInfo.proName]}

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Chemical Structure| 957230-70-5
Chemical Structure| 957230-70-5
Structure of 957230-70-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 957230-70-5 ]

CAS No. :957230-70-5 MDL No. :MFCD11040377
Formula : C4H3Br2N3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZEDFFSRZLCREEN-UHFFFAOYSA-N
M.W : 252.90 Pubchem ID :51051665
Synonyms :

Calculated chemistry of [ 957230-70-5 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.84
TPSA : 51.8 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) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : 1.59
Log Po/w (MLOGP) : 0.55
Log Po/w (SILICOS-IT) : 1.71
Consensus Log Po/w : 1.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.83
Solubility : 0.371 mg/ml ; 0.00147 mol/l
Class : Soluble
Log S (Ali) : -2.17
Solubility : 1.69 mg/ml ; 0.00669 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.0
Solubility : 0.251 mg/ml ; 0.000993 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.39

Safety of [ 957230-70-5 ]

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 [ 957230-70-5 ]

* 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 [ 957230-70-5 ]
  • Downstream synthetic route of [ 957230-70-5 ]

[ 957230-70-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1082843-68-2 ]
  • [ 957230-70-5 ]
Reference: [1] Patent: US2011/59118, 2011, A1, . Location in patent: Page/Page column 57
  • 2
  • [ 1301613-77-3 ]
  • [ 957230-70-5 ]
Reference: [1] Patent: US2011/118269, 2011, A1, . Location in patent: Page/Page column 14
  • 3
  • [ 957230-68-1 ]
  • [ 957230-70-5 ]
Reference: [1] Patent: US2009/286798, 2009, A1, . Location in patent: Page/Page column 26
[2] Patent: US2011/118269, 2011, A1, . Location in patent: Page/Page column 13
  • 4
  • [ 957230-70-5 ]
  • [ 2032-35-1 ]
  • [ 957344-74-0 ]
YieldReaction ConditionsOperation in experiment
2.75 g at 120℃; for 4 h; 3,6-dibromopyrazin-2-ylamine (4.0 g, 15.80 mmol) and bromoacetaldehyde diethyl acetal (3.7 mL, 24.00mmol) and tetrahydrofuran (5.3 mL) eere dissolved in distilled water (53 mL), the mixture was stirred for 4 hours at 120°C .Saturated aqueous sodium hydrogen carbonate solution to the reaction solution was neutralized by addition. The resulting solid was filtered and washed with distilled water and dried to give the title compound (2.75 g).
Reference: [1] Patent: US2009/286798, 2009, A1, . Location in patent: Page/Page column 27
[2] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 6, p. 2266 - 2270
[3] Patent: KR2015/113801, 2015, A, . Location in patent: Paragraph 0127-0130
  • 5
  • [ 957230-70-5 ]
  • [ 17157-48-1 ]
  • [ 957344-74-0 ]
Reference: [1] Patent: WO2007/131991, 2007, A1, . Location in patent: Page/Page column 47 - 48
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