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[ CAS No. 84851-56-9 ] {[proInfo.proName]}

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Chemical Structure| 84851-56-9
Chemical Structure| 84851-56-9
Structure of 84851-56-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 84851-56-9 ]

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Product Details of [ 84851-56-9 ]

CAS No. :84851-56-9 MDL No. :MFCD00216476
Formula : C10H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :KAXLTAULVFFCNL-UHFFFAOYSA-N
M.W : 180.20 Pubchem ID :586417
Synonyms :

Calculated chemistry of [ 84851-56-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.66
TPSA : 46.53 ?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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 1.85
Log Po/w (WLOGP) : 1.2
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 1.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.27
Solubility : 0.976 mg/ml ; 0.00542 mol/l
Class : Soluble
Log S (Ali) : -2.45
Solubility : 0.642 mg/ml ; 0.00356 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.33
Solubility : 0.837 mg/ml ; 0.00465 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 84851-56-9 ]

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 [ 84851-56-9 ]

* 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 [ 84851-56-9 ]

[ 84851-56-9 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 1076-96-6 ]
  • [ 3609-53-8 ]
  • [ 84851-56-9 ]
  • 2
  • [ 1076-96-6 ]
  • [ 3609-53-8 ]
  • [ 84851-56-9 ]
  • [ 143687-55-2 ]
  • 3
  • [ 3609-53-8 ]
  • [ 7364-20-7 ]
  • [ 768-59-2 ]
  • [ 84851-56-9 ]
  • 4
  • [ 84851-56-9 ]
  • [ 97364-15-3 ]
YieldReaction ConditionsOperation in experiment
To a solution of methyl-4-(l-hydroxyethyl)benzoate (2.00 g, 11.10 mmol) in a mixture of THF (20 mL) and MeOH (10 mL) was added 1 M KOH (13.32 mL, 13.32 mmol). After stirring at room temperature overnight, the solution was diluted with 2 N HCl and extracted with EtOAc (4x). The combined organic layers were dried (MgSO4) and evaporated to give 4-(l-hydroxyethyl)benzoic acid as a colorless solid. 1H NMR (DMSO-dzeta, 600 MHz) delta 7.86 (d, J = 8.6 Hz, 2H), 7.43 (d, J = 8.3 Hz, 2H), 4.75 (q, J = 6.5 Hz, IH), 1.30 (d, J = 6.6 Hz, 3H). MS: cal'd 167 (MH+), exp 167 (MH+).
  • 5
  • [ 84851-56-9 ]
  • [ 120-46-7 ]
  • methyl 4-(3-benzoyl-4-oxo-4-phenyl-2-butyl)benzoate [ No CAS ]
  • 6
  • [ 84851-56-9 ]
  • C24H32O7 [ No CAS ]
  • 7
  • [ 84851-56-9 ]
  • C24H32O7 [ No CAS ]
  • 8
  • [ 7364-20-7 ]
  • [ 84851-56-9 ]
  • 9
  • [ 619-64-7 ]
  • [ 84851-56-9 ]
  • 10
  • [ 10157-76-3 ]
  • [ 84851-56-9 ]
  • [ 119839-17-7 ]
YieldReaction ConditionsOperation in experiment
88.5% In N-methyl-acetamide; EXAMPLE 33 1.8 g (10 mmol) of (+)-methyl 4-(1-hydroxyethyl)benzoate (V-1) obtained in Example 1 was dissolved in 30 ml of dimethylformamide and then cooled to 10 C. 0.3 g (13 mmol) of sodium hydride was added thereto and stirred at a temperature of 30-35 C. for a hour. Then, 4.8 g (14 mmol) of n-dodecyl tosylate was added at a temperature of 20-25 C., and thereafter stirred at 40 C. for 3 hours. After completion of the reaction, the reaction mixture was poured into ice-water and then subjected to extraction-treatment with 100 ml of ether. The organic layer was water-washed and then concentrated in vacuo. The residue was then purified through a column chromatography to obtain 3.08 g of (+)-methyl 4-(1dodecyloxyethyl)benzoate (VII-33). Yield: 88.5%, nD20 =1.4762, [alpha]D20 +29.6 (c=1, CHCl3).
  • 11
  • [ 84851-56-9 ]
  • [ 74-88-4 ]
  • methyl 4-(1-methoxyethyl)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
92.5% In 1-methyl-pyrrolidin-2-one; EXAMPLE 2 A solution of 3.6 g (0.02 mol) of V-1 obtained in Example 1 in 30 ml of N-methylpyrrolidone was cooled to 5 C., followed by addition of 0.95 g (0.04 mol) of sodium hydride. The mixture was maintained at 30-35 C. for one hour, then added with 7.1 g (0.05 mol) of methyl iodide at 15-20 C. and reacted at 20-30 C. for 2 hours and further at 40-50 C. for additional 2 hours. The resulting reaction mixture was poured into ice-water and extracted with 60 ml of ethyl acetate. The extract was further treated according to Example 1 to obtain 3.59 g (92.5% yield) of (+)-methyl 4-(1-methoxyethyl)benzoate (VII-2). ([alpha]D20 =+75.9 (c=1, CHCl3), nD20 =1.4996).
  • 12
  • [ 84851-56-9 ]
  • [ 91766-05-1 ]
  • (+)-methyl 4-(1-ω-ethoxypropoxyethyl)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% In tetrahydrofuran; N-methyl-acetamide; EXAMPLE 4 3.6 g (0.02 mol) of V-1 obtained in Example 1 was dissolved in a solution of 20 ml of dimethylformamide and 10 ml of tetrahydrofuran and cooled to 10 C. Then 0.62 g (0.026 mol) of sodium hydride was added and the mixture was maintained at 30-35 C. for one hour. This mixture was further added with 8.26 g (0.032 mol) of omega-ethoxypropyl tosylate and reacted at 50-60 C. for 5 hours. The reaction mixture was treated according to Example 1 to give 4.79 g (90% yield) of (+)-methyl 4-(1-omega-ethoxypropoxyethyl)benzoate (VII-4). ([alpha]D20 =+46.5 (c=1, CHCl3), nD20 =1.4933).
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