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[ CAS No. 86087-24-3 ] {[proInfo.proName]}

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Chemical Structure| 86087-24-3
Chemical Structure| 86087-24-3
Structure of 86087-24-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 86087-24-3 ]

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Product Details of [ 86087-24-3 ]

CAS No. :86087-24-3 MDL No. :MFCD00067101
Formula : C4H8O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XDPCNPCKDGQBAN-SCSAIBSYSA-N
M.W : 88.11 Pubchem ID :641512
Synonyms :

Calculated chemistry of [ 86087-24-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 21.47
TPSA : 29.46 ?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) : -7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.35
Log Po/w (XLOGP3) : -0.41
Log Po/w (WLOGP) : -0.23
Log Po/w (MLOGP) : -0.57
Log Po/w (SILICOS-IT) : 0.84
Consensus Log Po/w : 0.19

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.13
Solubility : 65.6 mg/ml ; 0.745 mol/l
Class : Very soluble
Log S (Ali) : 0.26
Solubility : 159.0 mg/ml ; 1.8 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.18
Solubility : 133.0 mg/ml ; 1.51 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 86087-24-3 ]

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 [ 86087-24-3 ]

* 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.

  • Downstream synthetic route of [ 86087-24-3 ]

[ 86087-24-3 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 104711-65-1 ]
  • [ 86087-24-3 ]
  • (R)-6-methyl-4-((tetrahydrofuran-3-yl)oxy)-picolinonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
40% With sodium hydride; In N,N-dimethyl-formamide; for 18h; c. SYNTHESIS OF (R)-6-METHYL-4-((TETRAHYDROFURAN-3- YL)OXY)PICOLINONITRILE (COMPOUND 3)To a solution of (R)-tetrahydrofuran-3-ol (693 mg, 7.86 mmol, 2.0 eq) and sodium hydride (199 mg, 7.86 mmol, 2.0 eq) in DMF (20 mL) was added compound 2 (600 mg, 3.93 mmol, 1.0 eq). After 18 hours, the reaction was diluted with EtOAc and washed with water and brine twice. The organic layer was dried (MgSO4), filtered, and concentrated in vacuo. Purification by flash chromatography on silica gel afforded 325 mg (40%) of the title compound: 1H NMR (400 MHz, , DMSO-d6) delta 7.52 (d, J = 2.28 Hz, 1H), 7.18 (d, J = 2.28 Hz, 1H), 5.22-5.19 (m, 1H), 3.91-3.33 (m, 4H), 2.46 (s, 3H), 2.34-2.25 (m, 1H), 2.00-1.93 (m, 1H); ES-MS [M+1]+: 205.2.
  • 2
  • [ 22929-52-8 ]
  • [ 86087-24-3 ]
  • 3
  • [ 864070-18-8 ]
  • [ 86087-24-3 ]
  • [ 915095-89-5 ]
  • 4
  • [ 3616-56-6 ]
  • [ 86087-24-3 ]
  • [ 115170-40-6 ]
  • [ 162012-70-6 ]
  • 4-dimethylamino-N-(4-(2,3-dihydroindol-1-yl)-7-(((3R)-tetrahydrofuran-3-yl)oxy)quinolin-6-yl)-2-(4-methylpiperazin-1-yl)but-2-enamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
48.7% Intermediate IV andBromo-2,3-dihydro-1H-pyrrolo (2,3-b) pyridine to give d,React with (S) -3-hydroxytetrahydrofuran,A dark yellow solid VId was obtained.The intermediate d with activated carbon,Ferric chloride and hydrazine hydrate reduction,Obtained as an off-white solid VIId.Then VIId and diethyl phosphoric acid condensation,Compound VIIId is obtained,In the condensation with (dimethylamino) acetaldehyde diethyl acetal,The target compound was obtained. Yield: 48.7percent.
  • 5
  • [ 22929-52-8 ]
  • [ 86087-24-3 ]
  • [ 86087-23-2 ]
  • 6
  • [ 22717-55-1 ]
  • [ 86087-24-3 ]
  • methyl (S)-4-chloro-2-((tetrahydrofuran-3-yl)oxy)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
54.54% With triphenylphosphine; diethylazodicarboxylate; In tetrahydrofuran; at 20℃; To a stirred solution of <strong>[22717-55-1]methyl 4-chloro-2-hydroxybenzoate</strong> (2.0 g, 10.718 mmol, 1.05 eq) in THF (20 mL) was added (R)-tetrahydrofuran-3-ol (1.88 g, 21.437 mmol, 2.0 eq)followed by triphenylphosphine (5.62 g, 21.437 mmol, 2.0 eq) and diethylazodicarboxylate(5.04 g, 28.940 mmol, 2.7 eq). The reaction mixture was stirred at room temperature forovernight. After completion of the reaction (monitored by TLC), the reaction mixture wasdiluted with EtOAc (200 mL) and washed with water (100 mL). The organic layer was dried10 over Na2S04, filtered and evaporated under reduced pressure. The residue was purified bysilica gel column chromatography by using 0-20% ethyl acetate in hexane gradient. Thefractions containing the expected product were combined and concentrated under reducedpressure to obtain the title compound ( 1.5 g, yield: 54.54%) as a colourless liquid. 1 H NMR(300 MHz, CDCh): 8 ppm 7.76 (d, J = 8.4 Hz, lH), 6.98 (dd, J = 8.4, 1.8 Hz, lH), 6.88 (d, J15 = 1.8 Hz, lH), 5.0-4.93 (m, lH), 4.10-3.85 (m, 7H), 2.24-2.17 (m, 2H); ESI-MS: m/z 256.91(M+Ht.
  • 7
  • [ 104711-65-1 ]
  • [ 86087-24-3 ]
  • C11H12N2O2 [ No CAS ]
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