5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxylic acid

Base Information

• Chemical Name: 5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxylic acid
• CAS No.: 33230-32-9
• Molecular Formula: C₉H₁₁NO₃
• Molecular Weight: 181.191
• Hs Code.: 2934999090
• European Community (EC) Number: 879-365-0
• DSSTox Substance ID: DTXSID20426900
• Wikidata: Q82239693
• Mol file: 33230-32-9.mol

Synonyms:33230-32-9;5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxylic acid;5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxylic acid;MFCD04969900;4H,5H,6H,7H,8H-cyclohepta[d][1,2]oxazole-3-carboxylic acid;SCHEMBL20507181;DTXSID20426900;BBL011814;STK347000;AKOS000273640;AS-44065;CS-0217755;FT-0678787;EN300-83721;Z339274916;5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxylicacid;5,6,7,8-TETRAHYDRO-4 H-CYCLOHEPTA[ D ]ISOXAZOLE-3-CARBOXYLIC ACID

Chemical Property of 5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxylic acid

Chemical Property:

• PSA: 63.33000
• LogP: 1.64170
• Storage Temp.: 2-8°C
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 181.07389321
• Heavy Atom Count: 13
• Complexity: 207

Purity/Quality:

97% ^*data from raw suppliers

5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2=C(CC1)ON=C2C(=O)O
• Uses: 5,6,7,8-Tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxylic Acid can be used as skin whitening agents.

Technology Process of 5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxylic acid

There total 4 articles about 5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxylic acid 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: 98.0%

ethyl 5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxylate (500576-41-0) → 5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxylic acid (33230-32-9)

Guidance literature:

With methanol; sodium hydroxide; at 20 ℃; for 1h;

DOI:10.1016/j.bmcl.2012.09.003

Reference yield:

cycloheptanone (502-42-1) → 5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxylic acid (33230-32-9)

Guidance literature:

Multi-step reaction with 3 steps

1: sodium ethanolate / ethanol / 4 h / Reflux

2: hydroxylamine hydrochloride / methanol / 1 h / Reflux

3: methanol; sodium hydroxide / 1 h / 20 °C

With methanol; hydroxylamine hydrochloride; sodium ethanolate; sodium hydroxide; In methanol; ethanol;

DOI:10.1016/j.bmcl.2012.09.003

Reference yield:

ethyl α,2-dioxocycloheptaneacetate (29800-43-9) → 5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxylic acid (33230-32-9)

Guidance literature:

Multi-step reaction with 2 steps

1: hydroxylamine hydrochloride / methanol / 1 h / Reflux

2: methanol; sodium hydroxide / 1 h / 20 °C

With methanol; hydroxylamine hydrochloride; sodium hydroxide; In methanol;

DOI:10.1016/j.bmcl.2012.09.003

upstream raw materials:

4-(1-cyclohepten-1-yl)morpholine

ethyl 2-chloro-2-(hydroxyimino)acetate

cycloheptanone

ethyl α,2-dioxocycloheptaneacetate

Downstream raw materials:

C₂₂H₂₉N₃O₃

C₂₁H₂₇N₃O₃

C₂₀H₂₅N₃O₂

C₁₉H₂₂FN₃O₂