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[ CAS No. 10493-37-5 ] {[proInfo.proName]}

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Chemical Structure| 10493-37-5
Chemical Structure| 10493-37-5
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Product Details of [ 10493-37-5 ]

CAS No. :10493-37-5 MDL No. :MFCD00197108
Formula : C10H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KCJSIKPCRQDRNX-UHFFFAOYSA-N
M.W : 166.22 Pubchem ID :254958
Synonyms :

Calculated chemistry of [ 10493-37-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.68
TPSA : 29.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 2.32
Log Po/w (WLOGP) : 1.62
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 2.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.606 mg/ml ; 0.00365 mol/l
Class : Soluble
Log S (Ali) : -2.58
Solubility : 0.44 mg/ml ; 0.00265 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.16
Solubility : 0.116 mg/ml ; 0.000698 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 10493-37-5 ]

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 [ 10493-37-5 ]

* 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 [ 10493-37-5 ]

[ 10493-37-5 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 6342-77-4 ]
  • [ 10493-37-5 ]
YieldReaction ConditionsOperation in experiment
100% Preparation of 3-(2-methoxyphenyl)propan-l-ol3-(2-methoxyphenyl)propanoic acid (1.0 g, 5.55 mmol) was dissolved in THF (27.7 ml).A solution of borane tetrahydrofuran complex (12.21 ml, 12.21 mmol) was added slowly.The reaction was stirred for about 4 h. Methanol was added and the solvents removed.This process was repeated twice. The solution was passed through a short pad of silica gel with 1 : 1 ethyl acetate/heptane And then rotovapped to give 3-(2-methoxyphenyl)propan-l- ol (0.946 g, 5.69 mmol, 103 % yield) as a colorless oil. 1H NMR (400 MHz, CDCl3) δ ppm <n="129"/>7.19 (dt, IH), 7.15 (dd, IH), 6.90 (dt, IH), 6.86 (d, IH), 3.84 (s, 3H), 3.60 (t, 2H), 2.73 (t, 2H), 1.92-1.79 (m, 2H), 1.76 (s, IH),
67% With lithium aluminium tetrahydride; In diethyl ether; at 20℃;Reflux; 3-(2-Methoxyphenyl)propanoic acid (11.4 g, 0.0 mol) dissolved in ether (126 mL) was added slowly to a suspension of LiAlH4 (6.0 g, 0.16 mol) in ether (190 mL) at RT. The reaction was headed at reflux overnight, then cooled to RT before the reaction was quenched with water (100 mL). The reaction was filtered through a pad of celite washing with water (20 mL) and EtOAc (200 mL). The EtOAc layer was removed and the aqueous layer was extracted with more EtOAc (100 mL2). The EtOAc layers were washed with brine (100 mL) and dried (Na2SO4). Concentration gave a yellow/brown oil (5.1 g). Rewashing the celite pad with water (100 mL) and DCM (200 mL), and extracting the aqueous layer with more DCM (20 mL3) afforded more product (1.61 g). Total yield (6.71 g, 67%). 1H NMR (CDCl3, 600 MHz) δ 7.18 (1H, t, J 7.8 Hz), 7.14 (1H, d, J 6.6 Hz), 6.89 (1H, t, J 7.2 Hz), 6.85 (1H, d, J 7.8 Hz), 3.82 (3H, s), 3.60 (2H, t, J 6.0 Hz), 2.71 (2H, t, J 7.2 Hz), 1.90 (1H, bs), 1.84 (2H, t, J 6.6 Hz).
67% With lithium aluminium tetrahydride; In diethyl ether; at 20℃;Reflux; 3-(2-Methoxyphenyl)propanoic acid (11.4 g, 0.0 mol) dissolved in ether (126 mL) was added slowly to a suspension of LiAlH4 (6.0 g, 0.16 mol) in ether (190 mL) at RT. The reaction was headed at reflux overnight, then cooled to RT before the reaction was quenched with water (100 mL). The reaction was filtered through a pad of celite washing with water (20 mL) and EtOAc (200 mL). The EtOAc layer was removed and the aqueous layer was extracted with more EtOAc (100 mL2). The EtOAc layers were washed with brine (100 mL) and dried (Na2SO4). Concentration gave a yellow/brown oil (5.1 g). Rewashing the celite pad with water (100 mL) and DCM (200 mL), and extracting the aqueous layer with more DCM (20 mL3) afforded more product (1.61 g). Total yield (6.71 g, 67%). 1H NMR (CDCl3, 600 MHz) δ 7.18 (1H, t, J 7.8 Hz), 7.14 (1H, d, J 6.6 Hz), 6.89 (1H, t, J 7.2 Hz), 6.85 (1H, d, J 7.8 Hz), 3.82 (3H, s), 3.60 (2H, t, J 6.0 Hz), 2.71 (2H, t, J 7.2 Hz), 1.90 (1H, bs), 1.84 (2H, t, J 6.6 Hz).
With lithium aluminium tetrahydride; 3-(2-Methoxyphenyl)propan-1-ol 3-(2-Methoxyphenyl)propanoic acid (11.4 g, 0.0 mol) dissolved in ether (126 mL) was added slowly to a suspension of LiAlH4 (6.0 g, 0.16 mol) in ether (190 mL) at RT. The reaction was headed at reflux overnight, then cooled to RT before the reaction was quenched with water (100 mL). The reaction was filtered through a pad of celite washing with water (20 mL) and EtOAc (200 mL). The EtOAc layer was removed and the aqueous layer was extracted with more EtOAc (100 mL*2). The EtOAc layers were washed with brine (100 mL) and dried (Na2SO4). Concentration gave a yellow/brown oil (5.1 g). Rewashing the celite pad with water (100 mL) and DCM (200 mL), and extracting the aqueous layer with more DCM (20 mL*3) afforded more product (1.61 g).

  • 2
  • [ 10493-37-5 ]
  • [ 38011-77-7 ]
YieldReaction ConditionsOperation in experiment
81% With bromine; triphenylphosphine; In dichloromethane; at 0 - 5℃; for 4h;Cooling with ice; 3-(2-Methoxyphenyl)propan-1-ol (1.6 g, 9.7 mmol) was dissolved in DCM (43 mL) to which was added triphenylphosphine (2.7 g, 0.01 mol). The solution was cooled in an ice bath and bromine (1.6 g, 0.01 mol) was added dropwise over 4 h whilst the reaction was maintained at 0-5C. The reaction was quenched with a saturated aqueous solution of NaHCO3 (15 mL), the DCM layer removed and the aqueous layer extracted with more DCM (50 mL3). The combined organic layers were dried (Na2SO4) and concentrated to give a yellow solid. The solid was loaded onto silica (1 g) and purified by chromatography (silica, 24 g) eluting with hexane (3CV), 0-100% EtOAc in hexane (40CV) and EtOAc (CV). A clear oil was obtained (1.81 g, 81%). 1H NMR (CDCl3, 600 MHz) δ 7.19 (1H, td, J 1.8, 7.8 Hz), 7.14 (1H, dd, J 1.2, 7.2 Hz), 6.87 (1H, td, J 0.6, 7.2 Hz), 6.84 (1H, d, J 8.4 Hz), 8.31 (3H, s), 3.39 (2H, t, J 6.6 Hz), 2.75 (2H, t, J 7.2 Hz), 2.13 (2H, t, J 7.2 Hz).
81% With bromine; triphenylphosphine; In dichloromethane; at 0 - 5℃; for 4h;Cooling with ice; 3-(2-Methoxyphenyl)propan-1-ol (1.6 g, 9.7 mmol) was dissolved in DCM (43 mL) to which was added triphenylphosphine (2.7 g, 0.01 mol). The solution was cooled in an ice bath and bromine (1.6 g, 0.01 mol) was added dropwise over 4 h whilst the reaction was maintained at 0-5C. The reaction was quenched with a saturated aqueous solution of NaHCO3 (15 mL), the DCM layer removed and the aqueous layer extracted with more DCM (50 mL3). The combined organic layers were dried (Na2SO4) and concentrated to give a yellow solid. The solid was loaded onto silica (1 g) and purified by chromatography (silica, 24 g) eluting with hexane (3CV), 0-100% EtOAc in hexane (40CV) and EtOAc (CV). A clear oil was obtained (1.81 g, 81%). 1H NMR (CDCl3, 600 MHz) δ 7.19 (1H, td, J 1.8, 7.8 Hz), 7.14 (1H, dd, J 1.2, 7.2 Hz), 6.87 (1H, td, J 0.6, 7.2 Hz), 6.84 (1H, d, J 8.4 Hz), 8.31 (3H, s), 3.39 (2H, t, J 6.6 Hz), 2.75 (2H, t, J 7.2 Hz), 2.13 (2H, t, J 7.2 Hz).
With N-Bromosuccinimide; triphenylphosphine; In dichloromethane; at 20℃; for 16h;Ice-cooling; (17-2) Synthesis of 1-(3-bromopropyl)-2-methoxybenzene (compound 17-2) Compound 17-1 (2.00 g) was dissolved in methylene chloride (50 ml), triphenylphosphine (3.58 g) and N-bromosuccinimide (2.40 g) were added under ice-cooling, and the mixture was stirred under ice-cooling for 1 hr, and further at room temperature for 15 hr. The reaction mixture was washed with water and saturated brine, and dried over anhydrous magnesium sulfate. The solvent was evaporated under reduced pressure. Diethyl ether (100 ml) was added, and the precipitated triphenylphosphine oxide was filtered off. The concentrate of the filtrate was purified by silica gel column chromatography (hexane alone) to give the object product (2.24 g) as a pale-brown oil. 1H-NMR(CDCl3) δ (ppm): 2.11-2.18(2H, m), 2.76(2H, t, J=7.3Hz), 3.40(2H, t, J=6.9Hz), 3.82(3H, s), 6.83-6.90(2H, m), 7.13-7.22 (2H, m).
With sodium hydrogencarbonate; triphenylphosphine; 1-(3-Bromopropyl)-2-methoxybenzene 3-(2-Methoxyphenyl)propan-1-ol (1.6 g, 9.7 mmol) was dissolved in DCM (43 mL) to which was added triphenylphosphine (2.7 g, 0.01 mol). The solution was cooled in an ice bath and bromine (1.6 g, 0.01 mol) was added dropwise over 4 h whilst the reaction was maintained at 0-5 C. The reaction was quenched with a saturated aqueous solution of NaHCO3 (15 mL), the DCM layer removed and the aqueous layer extracted with more DCM (50 mL*3). The combined organic layers were dried (Na2SO4) and concentrated to give a yellow solid. The solid was loaded onto silica (1 g) and purified by chromatography (silica, 24 g) eluting with hexane (3CV), 0-100% EtOAc in hexane (40CV) and EtOAc (CV). A clear oil was obtained (1.81 g, 81%). 1H NMR (CDCl3, 600 MHz) δ 7.19 (1H, td, J 1.8, 7.8 Hz), 7.14 (1H, dd, J 1.2, 7.2 Hz), 6.87 (1H, td, J 0.6, 7.2 Hz), 6.84 (1H, d, J 8.4 Hz), 8.31 (3H, s), 3.39 (2H, t, J 6.6 Hz), 2.75 (2H, t, J 7.2 Hz), 2.13 (2H, t, J 7.2 Hz).

  • 3
  • [ 10493-37-5 ]
  • [ 72734-85-1 ]
  • 5
  • [ 55001-09-7 ]
  • [ 10493-37-5 ]
YieldReaction ConditionsOperation in experiment
74.0% With lithium aluminium tetrahydride; In tetrahydrofuran; at 20℃; for 2.5h; General procedure: A mixture of Lithium aluminum hydride (9.5 g, 0.250 mol), dry THF(250 mL), to it add substituted dihydrocinnamic acid methyl ester (3ae,0.127 mol), in THF (50 mL) was added slowly drop wise during30 min. After completion of addition the reaction mixture was stirredfor 2 h at rt, after completion of reaction as monitored by TLC hexane/ethyl acetate (8:2), the reaction mixture was poured in water (200 mL),acidified with 5 N HCl, extract with chloroform (2×400 mL), extractwas wash with water, brine solution, dried over Na2SO4 and concentrated.The crude residue was subjected to column chromatographyon silica gel, column was eluted with hexane/ethyl acetate mixtures,pure compound was eluted in ethyl acetate in hexane, 10%/90% (v/v)which was monitored by TLC, pure fractions were combined and concentratedto obtained 3-(substituted phenyl)- propan-1-ol as oily compoundswith yields of 73-77%.
  • 7
  • [ 67563-72-8 ]
  • [ 10493-37-5 ]
  • [ 29515-39-7 ]
  • 8
  • [ 89113-48-4 ]
  • [ 1481-92-1 ]
  • [ 10493-37-5 ]
  • 10
  • [ 1481-92-1 ]
  • [ 74-88-4 ]
  • [ 10493-37-5 ]
  • 11
  • [ 10493-37-5 ]
  • [ 33538-83-9 ]
YieldReaction ConditionsOperation in experiment
76.5% With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione; In dimethyl sulfoxide; General procedure: Suitable 3-(substituted-phenyl)-propan-1-ol (4a-e, 0.02727 mol)compound was dissolved in DMSO (150 mL) and to the mixture IBX(28 g, 0.02727 mol) was added portion wise during 45 min. Aftercompletion of addition, the reaction mixture was stirred for 2 h. at roomtemperature. After completion of reaction which was monitored by TLChexane/ethyl acetate (8:2), the reaction mixture was poured into water(200 mL). The mixture was filter off; the filter bed was washed withchloroform (200 mL). The filtrate was taken in to a separating funnel,separated the organic layer and the aqueous layer was extracted withchloroform (200 mL). The combined organic layer was washed withwater, brine solution, dried over Na2SO4 and concentrated under vacuum.The crude residue was subjected to column chromatography onsilica gel, using ethyl acetate in hexane, 15%/85% (v/v) eluents asmonitored by TLC, pure fractions were combined and concentrated toobtained 3-(substituted-phenyl)-propan-1-al as oily compounds withyields of (5a-e, 73-81%).
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