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[ CAS No. 2150-44-9 ] {[proInfo.proName]}

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Chemical Structure| 2150-44-9
Chemical Structure| 2150-44-9
Structure of 2150-44-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2150-44-9 ]

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Product Details of [ 2150-44-9 ]

CAS No. :2150-44-9 MDL No. :MFCD00002289
Formula : C8H8O4 Boiling Point : -
Linear Structure Formula :C6H3(OH)2CO2HCH2 InChI Key :RNVFYQUEEMZKLR-UHFFFAOYSA-N
M.W : 168.15 Pubchem ID :75076
Synonyms :

Calculated chemistry of [ 2150-44-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.77
TPSA : 66.76 ?2

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) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : 1.47
Log Po/w (WLOGP) : 0.88
Log Po/w (MLOGP) : 0.74
Log Po/w (SILICOS-IT) : 0.73
Consensus Log Po/w : 1.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.05
Solubility : 1.51 mg/ml ; 0.00898 mol/l
Class : Soluble
Log S (Ali) : -2.48
Solubility : 0.559 mg/ml ; 0.00332 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.32
Solubility : 8.1 mg/ml ; 0.0482 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 2150-44-9 ]

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 [ 2150-44-9 ]

* 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.

  • Downstream synthetic route of [ 2150-44-9 ]

[ 2150-44-9 ] Synthesis Path-Downstream   1~9

  • 2
  • [ 2150-36-9 ]
  • [ 2150-44-9 ]
  • 3
  • [ 2150-36-9 ]
  • [ 2150-44-9 ]
  • [ 114223-14-2 ]
  • 4
  • [ 2150-44-9 ]
  • [ 151229-84-4 ]
  • [ 901758-90-5 ]
  • 7
  • [ 40915-37-5 ]
  • [ 2150-44-9 ]
  • C20H24O6 [ No CAS ]
  • 8
  • [ 2150-44-9 ]
  • [ 1196155-38-0 ]
  • methyl 3-((4-cyano-6-(trifluoromethyl)pyridin-2-yl)oxy)-5-hydroxybenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
34% With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 16h; To a stirred solution of methyl 3,5-dihydroxybenzoate 2 (163 mg, 0.97 mmol) in DMF (10 mL) at RT, were added K2C03 (161 mg, 1.16 mmol) and 2-chloro-6- (trifluoromethyl)isonicotinonitrile 1 (200 mg, 0.97 mmol). The reaction mixture was stirred at RT for 16 h. The mixture was quenched with water (20 mL) and extracted with EtOAc (2 x 20 mL), and the combined organic extracts were washed with brine (10 mL), dried (Na2S04), filtered and concentrated. The residue was purified (silica gel; eluting 20-25percent EtOAc/hexanes) to afford compound 3 (110 mg, 34percent) as a white solid. 1H NMR (500MHz, CDC13): delta 7.59 (s, 1H), 7.41 - 7.44 (m, 2H), 7.36 (s, 1H), 6.90 (br s, 1H), 3.91 (s, 3H); LCMS Mass: 339.1 (M++l).
  • 9
  • [ 2150-44-9 ]
  • [ 162709-84-4 ]
  • C51H86O7 [ No CAS ]
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