1,8-Diethyl-1,3,4,9-tetrahydro-4-oxo-pyrano[3,4-b]indole-1-acetic Acid Methyl Ester

Base Information

• Chemical Name: 1,8-Diethyl-1,3,4,9-tetrahydro-4-oxo-pyrano[3,4-b]indole-1-acetic Acid Methyl Ester
• CAS No.: 111478-84-3
• Molecular Formula: C₁₈H₂₁NO₄
• Molecular Weight: 315.369
• DSSTox Substance ID: DTXSID50455965
• Mol file: 111478-84-3.mol

Synonyms:111478-84-3;1,8-Diethyl-1,3,4,9-tetrahydro-4-oxo-pyrano[3,4-b]indole-1-acetic Acid Methyl Ester;methyl 2-(1,8-diethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetate;Pyrano[3,4-b]indole-1-aceticacid, 1,8-diethyl-1,3,4,9-tetrahydro-4-oxo-, methyl ester;SCHEMBL8545617;DTXSID50455965;AKOS030255763;FT-0666800;J-002587;1,8-Diethyl-1,3,4,9-tetrahydro-4-oxopyrano[3,4-b]-indole-1-acetic Acid Methyl Ester;1,8-Diethyl-1,3,4,9-tetrahydro-4-oxopyrano[3,4-b]indole-1-acetic Acid Methyl Ester;1,8-Diethyl-4-oxo-1,3,4,9-tetrahydro-pyrano [3,4-b] indole-1-acetic acid methyl ester;Methyl (1,8-diethyl-4-oxo-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetate

Chemical Property of 1,8-Diethyl-1,3,4,9-tetrahydro-4-oxo-pyrano[3,4-b]indole-1-acetic Acid Methyl Ester

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 192-193 °C(Solv: ethyl ether (60-29-7); hexane (110-54-3))
• Refractive Index: 1.576
• Boiling Point: 503.593°C at 760 mmHg
• PKA: 14.97±0.40(Predicted)
• Flash Point: 258.364°C
• PSA: 68.39000
• Density: 1.201g/cm³
• LogP: 3.11160
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), DMSO (Slightly)
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 315.14705815
• Heavy Atom Count: 23
• Complexity: 480

Purity/Quality:

97% ^*data from raw suppliers

1,8-Diethyl-1,3,4,9-tetrahydro-4-oxo-pyrano[3,4-b]indole-1-acetic Acid Methyl Ester ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3=O)(CC)CC(=O)OC
• Uses: A derivative of Etodolac metabolite A derivative of Etodolac metabolite.,

Technology Process of 1,8-Diethyl-1,3,4,9-tetrahydro-4-oxo-pyrano[3,4-b]indole-1-acetic Acid Methyl Ester

There total 11 articles about 1,8-Diethyl-1,3,4,9-tetrahydro-4-oxo-pyrano[3,4-b]indole-1-acetic Acid Methyl Ester which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 64.0%

4-hydroxyetodolac methyl ester (111479-01-7) → 4-oxoetodolac methyl ester (111478-84-3)

Guidance literature:

With manganese(IV) oxide; In water; for 18h; Ambient temperature;

DOI:10.1021/jm00117a009

Reference yield:

7-ethyl-1H-indole (22867-74-9) → 4-oxoetodolac methyl ester (111478-84-3)

Guidance literature:

Multi-step reaction with 10 steps

1: 1.) Et₂O, 0 deg C, 2 h, 2.) heating

2: 75 percent / hydroxylamine hydrochloride, NaOAc / ethanol; H₂O / 12 h / Heating

3: 87 percent / hydrogen, conc. HCl / 10percent Pd/C / ethanol / 4 h / 22 °C

4: 85.7 percent / LiAlH₄ / tetrahydrofuran / 2 h / Heating

5: 98 percent / H₂O / 16 h

6: 90 percent / 5percent aq. K₂CO₃ / methanol / 2 h / 55 °C

7: 62.3 percent / boron trifluoride etherate / CH₂Cl₂ / 24 h / 22 °C

8: 50 percent / 1 N methanolic HCl / 72 h / 25 °C

9: 80.5 percent / paraformaldehyde / H₂O / 1 h / Heating

10: 64 percent / manganese dioxide / H₂O / 18 h / Ambient temperature

With hydrogenchloride; manganese(IV) oxide; lithium aluminium tetrahydride; formaldehyd; boron trifluoride diethyl etherate; hydroxylamine hydrochloride; hydrogen; sodium acetate; potassium carbonate; palladium on activated charcoal; In tetrahydrofuran; methanol; ethanol; dichloromethane; water;

DOI:10.1021/jm00117a009

Reference yield:

7-ethyl-α-oxo-1H-indole-3-acetic acid ethyl ester (111478-90-1) → 4-oxoetodolac methyl ester (111478-84-3)

Guidance literature:

Multi-step reaction with 9 steps

1: 75 percent / hydroxylamine hydrochloride, NaOAc / ethanol; H₂O / 12 h / Heating

2: 87 percent / hydrogen, conc. HCl / 10percent Pd/C / ethanol / 4 h / 22 °C

3: 85.7 percent / LiAlH₄ / tetrahydrofuran / 2 h / Heating

4: 98 percent / H₂O / 16 h

5: 90 percent / 5percent aq. K₂CO₃ / methanol / 2 h / 55 °C

6: 62.3 percent / boron trifluoride etherate / CH₂Cl₂ / 24 h / 22 °C

7: 50 percent / 1 N methanolic HCl / 72 h / 25 °C

8: 80.5 percent / paraformaldehyde / H₂O / 1 h / Heating

9: 64 percent / manganese dioxide / H₂O / 18 h / Ambient temperature

With hydrogenchloride; manganese(IV) oxide; lithium aluminium tetrahydride; formaldehyd; boron trifluoride diethyl etherate; hydroxylamine hydrochloride; hydrogen; sodium acetate; potassium carbonate; palladium on activated charcoal; In tetrahydrofuran; methanol; ethanol; dichloromethane; water;

DOI:10.1021/jm00117a009

upstream raw materials:

4-hydroxyetodolac methyl ester

7-ethyl-1H-indole

7-ethyl-α-oxo-1H-indole-3-acetic acid ethyl ester

β-aminotryptophol

Downstream raw materials:

1,8-diethyl-4-oxo-1,3,4,9-tetrahydropyrano[3,4-b]-indole-1-acetic acid

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