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[ CAS No. 2524-52-9 ] {[proInfo.proName]}

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Chemical Structure| 2524-52-9
Chemical Structure| 2524-52-9
Structure of 2524-52-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2524-52-9 ]

CAS No. :2524-52-9 MDL No. :MFCD00006292
Formula : C8H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FQYYIPZPELSLDK-UHFFFAOYSA-N
M.W : 151.16 Pubchem ID :17307
Synonyms :

Calculated chemistry of [ 2524-52-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.32
TPSA : 39.19 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 0.87
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : 0.66
Log Po/w (SILICOS-IT) : 1.51
Consensus Log Po/w : 1.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.53
Solubility : 4.45 mg/ml ; 0.0294 mol/l
Class : Very soluble
Log S (Ali) : -1.28
Solubility : 7.99 mg/ml ; 0.0528 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.491 mg/ml ; 0.00325 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 2524-52-9 ]

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 [ 2524-52-9 ]

* 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 [ 2524-52-9 ]
  • Downstream synthetic route of [ 2524-52-9 ]

[ 2524-52-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 2524-52-9 ]
  • [ 30727-18-5 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 3831
[2] Collection of Czechoslovak Chemical Communications, 1957, vol. 22, p. 286,288, 289
  • 2
  • [ 2524-52-9 ]
  • [ 141-43-5 ]
  • [ 16347-06-1 ]
YieldReaction ConditionsOperation in experiment
92% at 20 - 55℃; for 18 h; General procedure: For the synthesis of the hydroxylated precursors, ethanolamine (1.5 mmol) was added slowly to the esters (1 mmol) at 55°C and stirred for 3 h. The reaction mixture was stirred at room temperature for 15 h. The residue was purified by silica gel column chromatography (eluent/ethyl acetate/hexane 8:2) or recrystallized from ethyl acetate. The progress of the reaction was monitored by TLC.`
Reference: [1] Bioorganic and Medicinal Chemistry, 2014, vol. 22, # 9, p. 2783 - 2790
[2] Journal of Organic Chemistry, 1981, vol. 46, # 13, p. 2824 - 2826
[3] Organic Letters, 2016, vol. 18, # 14, p. 3434 - 3437
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