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[ CAS No. 86087-23-2 ] {[proInfo.proName]}

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Chemical Structure| 86087-23-2
Chemical Structure| 86087-23-2
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Quality Control of [ 86087-23-2 ]

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Product Details of [ 86087-23-2 ]

CAS No. :86087-23-2 MDL No. :MFCD00064327
Formula : C4H8O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XDPCNPCKDGQBAN-BYPYZUCNSA-N
M.W : 88.11 Pubchem ID :2733227
Synonyms :
(+)-3-Hydroxytetrahydrofuran
Chemical Name :(S)-(+)-3-Hydroxytetrahydrofuran

Calculated chemistry of [ 86087-23-2 ]      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) : 1.2
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 : 0.17

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 [ 86087-23-2 ]

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 [ 86087-23-2 ]

* 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 [ 86087-23-2 ]

[ 86087-23-2 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 22929-52-8 ]
  • [ 86087-23-2 ]
  • 2
  • [ 86087-23-2 ]
  • [ 48068-25-3 ]
  • (2S,3R)-(S)-tetrahydrofuran-3-yl 2-((tert-butoxycarbonyl)amino)-3-methoxybutanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
2156 mg Intermediate 8: (2S,3R)-(S)-tetrahydrofuran-3-yl 2-((tert-butoxycarbonyl)amino)-3- methoxybutanoate <strong>[48068-25-3](2S,3R)-2-((tert-butoxycarbonyl)amino)-3-methoxybutanoic acid</strong> (5000 mg, 21.44 mmol), EDC (4931 mg, 25.7 mmol), DMAP (262 mg, 2.144 mmol) and HOBt (3939 mg, 25.7 mmol) was dissolved in DIPEA (7.49 mL, 42.9 mmol) and DMF (25 mL). The solution was stirred for 30 minutes prior to adding (S)-tetrahydrofuran-3-ol (17.39 mL, 215 mmol). The reaction mixture was stirred overnight. The reaction mixture was partitioned between ethyl acetate (150 mL) and saturated solution of sodium bicarbonate (150 mL). The organic fraction was isolated and the aqueous layer was re- extracted twice with ethyl acetate (2x150 mL). The organic fractions were combined, passed through a hydrophobic frit and concentrated under reduced pressure. The resultant oil was dissolved in DCM (3 mL) and the solution was split into two which in turn were loaded onto silica columns (100 g columns). The product was eluted with a gradient of 20-70% of ethyl acetate in cyclohexane. The appropriate fractions were combined and dried in a vacuum oven to give the title compound (2156 mg).1H NMR (400 MHz, DMSO-d6) d 5.84-5.99 (m, 1H), 5.25-5.33 (m, 1H), 4.11 (dd, J=4.04, 8.59 Hz, 1H), 3.72-3.89 (m, 4H), 3.68 (s, 1H), 3.26 (s, 3H), 2.12-2.26 (m, 1H), 1.86-2.00 (m, 1H), 1.38-1.46 (m, 9H), 1.11-1.16 (m, 3H).
  • 3
  • [ 22929-52-8 ]
  • [ 86087-24-3 ]
  • [ 86087-23-2 ]
  • 4
  • 4-bromo-2-(4-fluorobenzyl)chlorobenzene [ No CAS ]
  • [ 86087-23-2 ]
  • [ 915095-89-5 ]
YieldReaction ConditionsOperation in experiment
88% With potassium tert-butylate; In tetrahydrofuran; at 0 - 10℃; for 1h;Inert atmosphere; Large scale; Take 4-bromo-2-(4-fluorobenzyl)chlorobenzene 148kg,(S)-3-hydroxytetrahydrofuran (45kg) dissolved in 300kg tetrahydrofuranThe ice bath was cooled to 0C and under the protection of nitrogen, a solution of potassium tert-butoxide in tetrahydrofuran was added dropwise.(tert-butanol potassium 56kg, tetrahydrofuran 150kg) 30min drop, drop is completed,5-10 C reaction 1h, after the end of the reaction, add 300kg of water to quench the reaction,Tetrahydrofuran was recovered by distillation and the residue was extracted with 300 kg of ethyl acetate and dried over anhydrous sodium sulfate.After filtration, the solvent was recovered from the filtrate and recrystallized from 70% ethanol to obtain 161 kg of a white solid with a yield of 88%.
  • 5
  • [ 22717-55-1 ]
  • [ 86087-23-2 ]
  • methyl (R)-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 (S)-tetrahydrofuran-3-ol (1.88 g, 21.437 mmol, 2.0 eq),triphenylphosphine (5.62 g, 21.437 mmol, 2.0 eq) and diethyl azodicarboxylate (5.04 g,28.940 mmol, 2.7 eq). The reaction mixture was stirred at room temperature for overnight.After completion of the reaction (monitored by TLC), the reaction mixture was diluted withethyl acetate (200 mL) and washed with water (100 mL). The organic layer was dried over10 Na2S04, filtered and evaporated under reduced pressure. The residue was purified by silicagel column chromatography by using 0-20% ethyl acetate in hexane gradient. The fractionscontaining the expected product were combined and concentrated under reduced pressure toobtain the title compound (1.5 g, yield: 54.54%) as a colourless liquid. 1H NMR (300 MHz,CDCh): 8 ppm 7.76 (d, J = 8.4 Hz, IH), 6.98 (dd, J = 8.4, 1.8 Hz, IH), 6.87 (d, J = 1.5 Hz,15 IH), 5.0-4.93 (m, IH), 4.10-3.90 (m, 4H), 3.86 (s, 3H), 2.24-2.17 (m, 2H).
  • 6
  • [ 104711-65-1 ]
  • [ 86087-23-2 ]
  • (R)-6-methyl-4-((tetrahydrofuran-3-yl)oxy)-picolinonitrile [ No CAS ]
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