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[ CAS No. 1184181-48-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1184181-48-3
Chemical Structure| 1184181-48-3
Chemical Structure| 1184181-48-3
Structure of 1184181-48-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1184181-48-3 ]

CAS No. :1184181-48-3 MDL No. :MFCD16996083
Formula : C10H12O4 Boiling Point : -
Linear Structure Formula :- InChI Key :JAMMFVLHQOLNOP-UHFFFAOYSA-N
M.W : 196.20 Pubchem ID :71700011
Synonyms :

Calculated chemistry of [ 1184181-48-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 52.03
TPSA : 77.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.83
Log Po/w (XLOGP3) : 2.42
Log Po/w (WLOGP) : 1.92
Log Po/w (MLOGP) : 1.36
Log Po/w (SILICOS-IT) : 1.25
Consensus Log Po/w : 1.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.336 mg/ml ; 0.00171 mol/l
Class : Soluble
Log S (Ali) : -3.7
Solubility : 0.0396 mg/ml ; 0.000202 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.45
Solubility : 6.99 mg/ml ; 0.0356 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 1184181-48-3 ]

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 [ 1184181-48-3 ]

* 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 [ 1184181-48-3 ]
  • Downstream synthetic route of [ 1184181-48-3 ]

[ 1184181-48-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 943519-37-7 ]
  • [ 1184181-48-3 ]
YieldReaction ConditionsOperation in experiment
100% With lithium hydroxide In methanol; water at 50℃; for 12 h; Inert atmosphere A mixture of compound 16 (0.24g, 0.97mmol) and lithium hydroxide (1g) in methanol (10mL) - H2O (10mL) was stirred at 50°C for 12h, equipped with a refluxing condenser under argon. The mixture was neutralized with 6N HCl to pH 6 and then extracted with ethyl acetate three times. The organic layer was dried over Na2SO4, concentrated under reduced pressure and purified by MPLC to afford compound 17 in 100percent yield. Rf=0.23 (3:7 ethyl acetate: hexane). 1H NMR (400MHz, CD3OD) δ 7.68 (s, 1H), 6.35 (s, 1H), 3.25–3.22 (m, 1H), 1.27 (d, J=4.0Hz, 6H). 13C NMR (100MHz, CD3OD) δ 173.8, 163.3, 163.1, 129.2, 128.7, 105.4, 103.1, 27.7, 23.2.
84% With water; lithium hydroxide In methanol at 20℃; for 12 h; Compound 5 (4.53 g, 21.57 mmol) and lithium hydroxide (10.0 g) obtained above were added to a mixed solvent of 25 mL of methanol and 25 mL of water and mixed well at room temperature for 12 hours. The mixture was then neutralized with 3N hydrogen chloride (HCl) to pH 6 and extracted three times with ethyl acetate. The extracted organic layer was dried under Na2SO4 and concentrated under reduced pressure. The concentrate thus obtained was purified by using medium pressure liquid chromatography (MPLC; Biotage SNAP HP-Sil column) to obtain Compound 6 at a yield of 84percent. Rf = 0.35 (7: 3 ethyl acetate: hexane).
Reference: [1] European Journal of Medicinal Chemistry, 2016, vol. 124, p. 1069 - 1080
[2] Patent: KR101789269, 2017, B1, . Location in patent: Paragraph 0046; 0048; 0057; 0058
[3] European Journal of Medicinal Chemistry, 2018, vol. 143, p. 390 - 401
  • 2
  • [ 89-86-1 ]
  • [ 1184181-48-3 ]
Reference: [1] European Journal of Medicinal Chemistry, 2016, vol. 124, p. 1069 - 1080
[2] European Journal of Medicinal Chemistry, 2018, vol. 143, p. 390 - 401
[3] Patent: KR101789269, 2017, B1,
  • 3
  • [ 2150-47-2 ]
  • [ 1184181-48-3 ]
Reference: [1] European Journal of Medicinal Chemistry, 2016, vol. 124, p. 1069 - 1080
[2] European Journal of Medicinal Chemistry, 2018, vol. 143, p. 390 - 401
[3] Patent: KR101789269, 2017, B1,
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