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[ CAS No. 89-56-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 89-56-5
Chemical Structure| 89-56-5
Chemical Structure| 89-56-5
Structure of 89-56-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 89-56-5 ]

CAS No. :89-56-5 MDL No. :MFCD00002461
Formula : C8H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :DLGBEGBHXSAQOC-UHFFFAOYSA-N
M.W :152.15 Pubchem ID :6973
Synonyms :

Calculated chemistry of [ 89-56-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.39
TPSA : 57.53 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) : -5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : 2.78
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 1.32
Log Po/w (SILICOS-IT) : 1.19
Consensus Log Po/w : 1.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.87
Solubility : 0.204 mg/ml ; 0.00134 mol/l
Class : Soluble
Log S (Ali) : -3.64
Solubility : 0.0345 mg/ml ; 0.000227 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.57
Solubility : 4.13 mg/ml ; 0.0272 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.07

Safety of [ 89-56-5 ]

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 [ 89-56-5 ]

* 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 [ 89-56-5 ]
  • Downstream synthetic route of [ 89-56-5 ]

[ 89-56-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 89-56-5 ]
  • [ 616-76-2 ]
YieldReaction ConditionsOperation in experiment
89% With oxygen; cobalt(II) diacetate tetrahydrate; sodium hydroxide In ethylene glycol at 80℃; for 8 h; General procedure: a mixture of substrate 1a(1 mmol), cobalt salt (n1molpercent) and NaOH (n2 equiv)in EG (5 mL) was stirred with O2 (1 atm) being bubbled, under 80 oCfor 8 h. Hydrochloric acid (10 mL, 2percent) and methyl tert-butyl ether (MTBE, 10 mL) were successively added to the reactionmixture. The organic layer was separated, and the aqueous phase was furtherextracted with MTBE(10 mL × 2). The combined organic phase was dried over anhydrous sodium sulfateand concentrated to give a residue, which was purified by column chromatographyon silica gel (eluents: petroleum ether/ethyl acetate, 10/1) to provide thedesired products 2a.
Reference: [1] Tetrahedron Letters, 2014, vol. 55, # 8, p. 1406 - 1411
[2] Molecular Catalysis, 2018, vol. 453, p. 121 - 131
  • 2
  • [ 67-56-1 ]
  • [ 89-56-5 ]
  • [ 42753-75-3 ]
YieldReaction ConditionsOperation in experiment
62%
Stage #1: Reflux
Stage #2: With sodium hydroxide In methanol; dichloromethane; water
5-Amino-2-hydroxy-benzoic acid methyl ester 19; 5-Methyl salicylic acid (10 g, 65.3 mmol, 1 eq) was dissolved in methanol (80 ml) and conc. H2SO4 (10 ml) was added carefully. The mixture was heated to reflux temperature overnight and was then allowed to cool to ambient temperature and was then poured into a separating funnel and water (100 ml) and DCM (100 ml) were added. The pH was adjusted to 7 with dil. aq. NaOH and the organic layer was poured off. The aqueous layer was then extracted with DCM (2.x.50 ml) and the combined organic layers were washed with water (2.x.100 ml), were washed with brine (50 ml), were dried over Na2SO4, filtered and the solvent was removed in vacuo. This gave 9.778 g (62percent) of an off white solid. 1H-NMR (DMSO D6) 500 MHz: δ (ppm)=3.85 (3H, s, CH3), 4.78 (2H, br.s, NH2), 6.70 (1H, d, J=8.7 Hz, CCHCHCN), 6.82 (1H, dd, J=2.9 Hz, J=8.7 Hz, CCHCHCN), 7.01 (1H, d, J=2.9 Hz, CCHCN), 9.74 (1H, s, COH). 13CNMR (DMSO D6) 125 MHz: δ (ppm)=52.1 (CH3), 112.1 (C), 112.8 (CH), 117.5 (CH), 123.0 (CH), 141.0 (C), 151.5 (C), 169.6 (CO). IR Spectrum; evaporated film: v(cm-1)=3408, 3328, 3220, 3082, 2958, 1675, 1616, 1485, 1441, 1303, 1231, 1083. MS-ES (positive): 168.06 (M+H+).
Reference: [1] Patent: US2011/39808, 2011, A1, . Location in patent: Page/Page column 50
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