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Chemistry
Organic Building Blocks
Aryls
ethyl 2-phenylacetate
Ethyl 2-Hydroxyphenylacetate
Chemistry
Organic Building Blocks
Aryls
Esters Phenols Benzene Compounds
ethyl 2-phenylacetate
ethyl acetate hydroxyphenyl

[ CAS No. 41873-65-8 ] Ethyl 2-Hydroxyphenylacetate

Cat. No.: A895480
Chemical Structure| 41873-65-8
Chemical Structure| 41873-65-8
 Structure of 41873-65-8 * Storage: Sealed in dry,2-8°C
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
95% 1g $10.00 Inquiry Inquiry
95% 5g $22.00 Inquiry Inquiry
95% 10g $37.00 Inquiry Inquiry
95% 25g $45.00 Inquiry Inquiry
95% 100g $165.00 Inquiry Inquiry

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* Storage: Sealed in dry,2-8°C

For Research Only 120K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 41873-65-8 ]

COA NMR CNMR HPLC LC-MS

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Specification
Alternatived Products of [ 41873-65-8 ]
Product Citations

Product Details of [ 41873-65-8 ]

CAS No. :41873-65-8 MDL No. :MFCD09840595
Formula : C10H12O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XTRBBJJVAIWTPL-UHFFFAOYSA-N
M.W : 180.20 Pubchem ID :521075
Synonyms :
Chemical Name :Ethyl 2-(2-hydroxyphenyl)acetate

Calculated chemistry of [ 41873-65-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.14
TPSA : 46.53 Ų

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) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 1.54
Log Po/w (WLOGP) : 1.5
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 1.91
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.0
Solubility : 1.78 mg/ml ; 0.00989 mol/l
Class : Soluble
Log S (Ali) : -2.13
Solubility : 1.35 mg/ml ; 0.00748 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.354 mg/ml ; 0.00196 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 41873-65-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 41873-65-8 ]

* 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 [ 41873-65-8 ]

[ 41873-65-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 905710-14-7 ]
  • [ 41873-65-8 ]
  • tert-butyl 5-bromo-3-((2-(2-ethoxy-2-oxoethyl)phenoxy)methyl)-1H-indole-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
39% With (4-chlorobenzyl)diazene-1,2-dicarboxylate; triphenylphosphine; In dichloromethane; at 0 - 20℃; for 0.5h; General procedure: To a solution of (7-iodobenzofuran-2,5-diyl)dimethanol (7b) (500 mg, 1.644 mmol), triphenylphosphine (949 mg, 3.62 mmol) and ethyl 2-(2-hydroxyphenyl)acetate (7c) (652 mg, 3.62 mmol; CAS 41873-65-8) in DCM (30 mL) at 0 C was added dropwise bis(4- chlorobenzyl) diazene-l,2-dicarboxylate (DCAD) (1.33 g, 3.62 mmol) in DCM (20 mL). The reaction mixture was stirred for 30 min at room temperature. The suspension was filtered over a pad of Celite and the filtrate was concentrated in vacuum and purified by flash column chromatography [silica gel (40g), eluting with EtOAc in hexane from 0-50%] to give diethyl 2,2'-((((7-iodobenzofuran-2,5-diyl)bis(methylene))bis(oxy))bis(2, 1 -phenyl ene))diacetate (7d) (400 mg, 38.7 % yield) as a yellow oil; XH NMR (300 MH2, DMSO-d6) δ 7.76 (d, J= 1.5 H2, 1H), 7.69 (d, J= 1.5 H2, 1H), 7.29 - 7.20 (m, 5H), 7.14 (s, 1H), 7.06 (dd, J= 8.3, 1.1 Hz, 1H), 6.99 - 6.87 (m, 2H), 5.29 (s, 2H), 5.15 (s, 2H), 4.05 - 3.98 (m, 4H), 3.62 (s, 2H), 3.60 (s, 2H), 1.11 - 1.01 (m, 6H); MS (ES+): 651.1 (M+Na).
Reference： [1]Patent: WO2021/72198,2021,A1 .Location in patent: Page/Page column 90; 91; 92; 226

Tags: 41873-65-8 synthesis path| 41873-65-8 SDS| 41873-65-8 COA| 41873-65-8 purity| 41873-65-8 application| 41873-65-8 NMR| 41873-65-8 COA| 41873-65-8 structure

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Isomers
Categories
Chemistry
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Benzene Compounds
hydroxyphenyl
Chemistry
Organic Building Blocks
Esters
ethyl 2-phenylacetate
Chemistry
Organic Building Blocks
Esters
ethyl acetate
Chemistry
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Chemistry
Organic Building Blocks
Phenols

Technical Information

• Acidity of Phenols • Acyl Group Substitution • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Bouveault-Blanc Reduction • Catalytic Hydrogenation • Chan-Lam Coupling Reaction • Complex Metal Hydride Reductions • Electrophilic Substitution of the Phenol Aromatic Ring • Ester Cleavage • Etherification Reaction of Phenolic Hydroxyl Group • Friedel-Crafts Reaction • Halogenation of Phenols • Hydrogenolysis of Benzyl Ether • Oxidation of Phenols • Pechmann Coumarin Synthesis • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Reactions of Benzene and Substituted Benzenes • Reactions with Organometallic Reagents • Reimer-Tiemann Reaction • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Vilsmeier-Haack Reaction
Historical Records

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