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[ CAS No. 161609-84-3 ] {[proInfo.proName]}

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Chemical Structure| 161609-84-3
Chemical Structure| 161609-84-3
Structure of 161609-84-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 161609-84-3 ]

CAS No. :161609-84-3 MDL No. :MFCD04115340
Formula : C14H16N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UGKXZMBTBFELAS-UHFFFAOYSA-N
M.W : 244.29 Pubchem ID :22028286
Synonyms :

Calculated chemistry of [ 161609-84-3 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 71.18
TPSA : 53.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 2.03
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 1.86
Consensus Log Po/w : 1.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.49
Solubility : 0.79 mg/ml ; 0.00323 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.657 mg/ml ; 0.00269 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.08
Solubility : 0.205 mg/ml ; 0.000838 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.59

Safety of [ 161609-84-3 ]

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 [ 161609-84-3 ]

* 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 [ 161609-84-3 ]
  • Downstream synthetic route of [ 161609-84-3 ]

[ 161609-84-3 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 161609-84-3 ]
  • [ 10314-98-4 ]
Reference: [1] Advanced Synthesis and Catalysis, 2007, vol. 349, # 8-9, p. 1475 - 1480
  • 2
  • [ 167757-45-1 ]
  • [ 161609-84-3 ]
YieldReaction ConditionsOperation in experiment
63% With triethylamine; ethanaminium,N-(difluoro-λ4-sulfanylidene)-N-ethyl-,tetrafluoroborate In ethyl acetate at 20℃; for 1 h; Inert atmosphere General procedure: To a solution of the aldoxime or the amide (1.0 mmol) and Et3N (1.5mmol) in EtOAc (1 mL, 1 M) at r.t. was added XtalFluor-E8 (1.1 mmol)portionwise over ca. 2 min. The resulting solution was stirred at r.t.for 1 h. The reaction mixture was quenched with sat. aq Na2CO3 and extracted with CH2Cl2 (2 × 10 mL). The combined organic layers were washed with H2O and brine, dried (MgSO4), and concentrated under vacuum to afford the crude nitrile, which was purified by flash chromatography, if required.
Reference: [1] Synthesis (Germany), 2015, vol. 47, # 23, p. 3758 - 3766
  • 3
  • [ 288-32-4 ]
  • [ 144-55-8 ]
  • [ 161609-84-3 ]
Reference: [1] Patent: EP1308439, 2003, A1,
  • 4
  • [ 4395-98-6 ]
  • [ 501-53-1 ]
  • [ 161609-84-3 ]
Reference: [1] Patent: US5654299, 1997, A,
  • 5
  • [ 138163-07-2 ]
  • [ 161609-84-3 ]
Reference: [1] Synthesis (Germany), 2015, vol. 47, # 23, p. 3758 - 3766
  • 6
  • [ 138163-08-3 ]
  • [ 161609-84-3 ]
Reference: [1] Synthesis (Germany), 2015, vol. 47, # 23, p. 3758 - 3766
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