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[ CAS No. 53983-15-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 53983-15-6
Chemical Structure| 53983-15-6
Chemical Structure| 53983-15-6
Structure of 53983-15-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 53983-15-6 ]

CAS No. :53983-15-6 MDL No. :MFCD06199347
Formula : C12H12N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :VSCAOMUSYLNUIK-UHFFFAOYSA-N
M.W : 232.24 Pubchem ID :4962898
Synonyms :

Calculated chemistry of [ 53983-15-6 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.17
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.43
TPSA : 78.35 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 1.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.88
Solubility : 0.306 mg/ml ; 0.00132 mol/l
Class : Soluble
Log S (Ali) : -3.48
Solubility : 0.077 mg/ml ; 0.000332 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.88
Solubility : 0.0303 mg/ml ; 0.00013 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.01

Safety of [ 53983-15-6 ]

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 [ 53983-15-6 ]

* 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 [ 53983-15-6 ]
  • Downstream synthetic route of [ 53983-15-6 ]

[ 53983-15-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1134-71-0 ]
  • [ 53983-15-6 ]
YieldReaction ConditionsOperation in experiment
89.11% With hydroxylamine hydrochloride In ethanol for 12 h; Reflux The ethyl ester obtained in Example phenylpropyl derivative 1 (12mmol), hydroxylamine hydrochloride (1.66g, 24mmol) and 70mLEthanol, heated at reflux for 12h, evaporated under reduced pressure to remove the ethanol stream. 50mL of ethyl acetate was then added and 10mL10percent sodium carbonate solution, the organic phase was separated, then washed with saturated brine, dried over anhydrous sodium sulfate, and ethyl acetate was evaporated under reduced pressure stream to yield a white powdery solid 2.48g. Yield 89.11percent.
Reference: [1] Patent: CN105777661, 2016, A, . Location in patent: Paragraph 0041; 0042; 0043
  • 2
  • [ 1823-91-2 ]
  • [ 53983-15-6 ]
Reference: [1] Patent: CN105777661, 2016, A,
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