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[ CAS No. 614-75-5 ] {[proInfo.proName]}

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Chemical Structure| 614-75-5
Chemical Structure| 614-75-5
Structure of 614-75-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 614-75-5 ]

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Product Details of [ 614-75-5 ]

CAS No. :614-75-5 MDL No. :MFCD00004323
Formula : C8H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :CCVYRRGZDBSHFU-UHFFFAOYSA-N
M.W : 152.15 Pubchem ID :11970
Synonyms :

Calculated chemistry of [ 614-75-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.01
TPSA : 57.53 ?2

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) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.9
Log Po/w (XLOGP3) : 0.85
Log Po/w (WLOGP) : 1.02
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 1.06
Consensus Log Po/w : 0.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.59
Solubility : 3.91 mg/ml ; 0.0257 mol/l
Class : Very soluble
Log S (Ali) : -1.64
Solubility : 3.47 mg/ml ; 0.0228 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.58
Solubility : 3.97 mg/ml ; 0.0261 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.18

Safety of [ 614-75-5 ]

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 [ 614-75-5 ]

* 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.

  • Downstream synthetic route of [ 614-75-5 ]

[ 614-75-5 ] Synthesis Path-Downstream   1~6

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YieldReaction ConditionsOperation in experiment
100% With borane-THF; In tetrahydrofuran; at -35 - 20℃; for 4h; : 2-(2-hydroxyphenyl)acetic acid (5.0 g, 32 mmol) was dissolved in 160 mL of THF and cooled to -35°C. Borane (49 mL of 1.0 M in THF) was slowly added and the reaction warmed to ambient temperature. After 4 h, the mixture was cooled to 0°C and quenched with concentrated HC1. Once warmed to ambient, saturated ammonium chloride was added and THF removed by distillation under reduced pressure. The aqueous portion was extracted with ethyl acetate, which was then dried over MgS04, filtered, and concentrated to give the reduced alcohol in quantitative yield. NMR (400 MHz, CDC, delta): 2.19 (t, J = 8.0 Hz, 2 H), 4.01 (t, J = 8.0 Hz, 2 H), 6.92 (m, 4 H).
77% To a cold (0 °C) solution of 2-(2- hydroxyphenyl)acetic acid (10 g, 65.7 mmol) in THF (150 mL) was added Et3N (10.08 mL, 72.3 mmol) followed by ethyl chloroformate (6.31 mL, 65.7 mmol)dropwise. The mixture was stirred at 0 oc for 1 h and then solids were filtered andthe filterate was added to a cooled (0 °C) solution ofNaBH4 (3.73 g, 99 mmol) in50percent aqueous THF. The mixture was stirred at 0 oc for 1 hand then at room temp for 2 h. The solvent was removed in vacuo and the residue was digested in water (200 mL) and ether (500 mL). The ether layer was separated, washed with 2MNa2 C03, water, 1M citric acid and water, dried (Na2 S04), filtered and concentrated to afford 2-(2-hydroxyethyl)phenol (7 g, 50.7 mmol, 77percent yield) as colorless oil, which was used in the next step without purification. 1H NMR (500MHz, CDCh) 8 7.17(td, J=7.7, 1.7 Hz, IH), 7.09 (dd, J=7.5, 1.5 Hz, IH), 6.92 (dd, J=8.0, 1.0 Hz, IH),6.88 (td, J=7.4, 1.3 Hz, IH), 3.98 (dd, J=5.8, 5.0 Hz, 2H), 2.94- 2.88 (m, 2H).
77% Intermediate 50 To a cold (0 °C) solution of 2-(2- hydroxyphenyl)acetic acid (10 g, 65.7 mmol) in THF (150 mL) was added Et3N (10.08 mL, 72.3 mmol) followed by ethyl chloroformate (6.31 mL, 65.7 mmol) dropwise. The mixture was stirred at 0 °C for 1 h and then solids were filtered and the filterate was added to a cooled (0 °C) solution of NaBH4 (3.73 g, 99 mmol) in 50percent aqueous THF. The mixture was stirred at 0 °C for 1 h and then at room temp for 2 h. The solvent was removed in vacuo and the residue was digested in water (200 mL) and ether (500 mL). The ether layer was separated, washed with 2M Na2C03, water, 1M citric acid and water, dried (Na2S04), filtered and concentrated to afford 2-(2-hydroxyethyl)phenol (7 g, 50.7 mmol, 77 percent yield) as colorless oil, which was used in the next step without purification. 1H NMR (500MHz, CDC13) 5 7.17 (td, J=7.7, 1.7 Hz, IH), 7.09 (dd, J=7.5, 1.5 Hz, IH), 6.92 (dd, J=8.0, 1.0 Hz, IH), 6.88 (td, J=7.4, 1.3 Hz, IH), 3.98 (dd, J=5.8, 5.0 Hz, 2H), 2.94 - 2.88 (m, 2H).
With lithium aluminium tetrahydride; In tetrahydrofuran; at 0℃; for 4.5h;Reflux; General procedure: To a mixture of LiAlH4 (15 mmol) in anhydrous THF (25 mL) in an ice-bath was added dropwise a solution of phenylacetic acids (15 mmol) in THF (8 mL). This mixture was stirred at room temperature for 30 min, and then heated to reflux for 4 h. After it was cooled to room temperature, water (0.5 mL) was added, and then NaOH (15percent, 0.5 mL) and water (1.5 mL) were added in sequence. After stirring for another 30 min, the mixture was filtered, dried over anhydrous Na2SO4 and concentrated to give crude products. Pure phenylethyl alcohols were obtained in 50-85percent yield by column chromatography. Alternative method: To a solution of phenylacetic acids (15 mmol) in MeOH (30 mL) was added SOCl2 (30 mmol). This mixture was heated to reflux for 3 h before evaporation. The residue was dissolved in DCM (30 mL), washed with aqueous NaHCO3, water and brine, dried over anhydrous Na2SO4, and concentrated to give 100percent yield of crude methyl phenylacetates which were used to next step without further purification. To a solution of the methyl phenylacetates in THF (30 mL) was added NaBH4 (60 mmol). When the mixture was heated to gently reflux, MeOH (1.0 mL) was added dropwise from a syringe over 5 min. After refluxing for another 6 h, the mixture was cooled to room temperature and poured into 30 mL ice water, and extracted with EtOAc (30 mL × 2). The combined organic phase was washed with brine, dried over anhydrous Na2SO4, and concentrated to give crude products. Pure phenylethyl alcohols were obtained in 70-85percent yield by column chromatography.

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