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[ CAS No. 2510-36-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2510-36-3
Chemical Structure| 2510-36-3
Chemical Structure| 2510-36-3
Structure of 2510-36-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2510-36-3 ]

CAS No. :2510-36-3 MDL No. :MFCD00051657
Formula : C6H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :IJEUISLJVBUNRE-UHFFFAOYSA-N
M.W : 141.13 Pubchem ID :75636
Synonyms :

Calculated chemistry of [ 2510-36-3 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.39
TPSA : 63.33 Ų

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) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.25
Log Po/w (XLOGP3) : 0.7
Log Po/w (WLOGP) : 0.99
Log Po/w (MLOGP) : -0.02
Log Po/w (SILICOS-IT) : 1.06
Consensus Log Po/w : 0.79

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.46
Solubility : 4.89 mg/ml ; 0.0347 mol/l
Class : Very soluble
Log S (Ali) : -1.61
Solubility : 3.48 mg/ml ; 0.0247 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.36
Solubility : 6.15 mg/ml ; 0.0436 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.63

Safety of [ 2510-36-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2510-36-3 ]

* 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 [ 2510-36-3 ]
  • Downstream synthetic route of [ 2510-36-3 ]

[ 2510-36-3 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 17147-42-1 ]
  • [ 2510-36-3 ]
YieldReaction ConditionsOperation in experiment
94% With sodium hydroxide In tetrahydrofuran; methanol; water at 20℃; for 8 h; To a solution of ethyl 3,5-dimethyl-4-isoxazolecarboxylate (2.4 g, 14 mmol) in THF (8 mL) and MeOH (8 mL) was added 5N aqueous NaOH (8.5 mL). The reaction was stirred at room temperature for 8 h. The reaction mixture was removed under reduced pressure and acidified with 6 N aqueous HCl to pH=2. The precipitated product was filtered, washed with water, and dried to afford 9 (2.1 g, 94.0percent) as a white solid. 1H NMR (300 MHz, CDCl3) δ 2.72 (s, 3H), 2.49 (s, 3H).
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2018, vol. 28, # 17, p. 2879 - 2884
[2] Justus Liebigs Annalen der Chemie, 1893, vol. 277, p. 174
[3] Journal of the American Chemical Society, 1967, vol. 89, p. 5461 - 5462
  • 2
  • [ 19788-37-5 ]
  • [ 2510-36-3 ]
Reference: [1] Zhurnal Obshchei Khimii, 1958, vol. 28, p. 2736,2743; engl. Ausg. S. 2762, 2768
[2] Zhurnal Obshchei Khimii, 1958, vol. 28, p. 2736,2743; engl. Ausg. S. 2762, 2768
  • 3
  • [ 300-87-8 ]
  • [ 2510-36-3 ]
Reference: [1] Zhurnal Obshchei Khimii, 1958, vol. 28, p. 2736,2743; engl. Ausg. S. 2762, 2768
[2] Zhurnal Obshchei Khimii, 1958, vol. 28, p. 2736,2743; engl. Ausg. S. 2762, 2768
  • 4
  • [ 19788-36-4 ]
  • [ 2510-36-3 ]
Reference: [1] Zhurnal Obshchei Khimii, 1958, vol. 28, p. 2736,2743; engl. Ausg. S. 2762, 2768
  • 5
  • [ 10557-82-1 ]
  • [ 2510-36-3 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1963, vol. 33, p. 1170 - 1173[2] Zhurnal Obshchei Khimii, 1963, vol. 33, p. 1192 - 1196
  • 6
  • [ 2510-36-3 ]
  • [ 54593-26-9 ]
Reference: [1] Synthetic Communications, 1983, vol. 13, # 10, p. 817 - 822
[2] Patent: WO2013/19635, 2013, A1,
[3] Patent: WO2013/19682, 2013, A1,
[4] Patent: WO2013/19626, 2013, A1,
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