(3-Ethyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-acetic acid

Base Information

• Chemical Name: (3-Ethyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-acetic acid
• CAS No.: 28081-53-0
• Molecular Formula: C₁₂H₁₂N₂O₃
• Molecular Weight: 232.239
• DSSTox Substance ID: DTXSID301230588
• ChEMBL ID: CHEMBL1529893
• Mol file: 28081-53-0.mol

Synonyms:(3-Ethyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-acetic acid;28081-53-0;2-(3-ethyl-4-oxophthalazin-1-yl)acetic acid;2-(3-Ethyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid;MLS000716218;SMR000277735;(3-ethyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid;Oprea1_535005;Oprea1_685921;cid_793415;SCHEMBL6890822;CHEMBL1529893;BDBM32887;DTXSID301230588;HMS1634P02;HMS2650E17;STK373673;AKOS000583822;CCG-151068;BAS 02824454;CS-0333374;2-(3-ethyl-4-oxo-1-phthalazinyl)acetic acid;2-(3-ethyl-4-keto-phthalazin-1-yl)acetic acid;A918512;SR-01000362887;SR-01000362887-1;3-Ethyl-3,4-dihydro-4-oxo-1-phthalazineacetic acid;2-(3-ethyl-4-oxidanylidene-phthalazin-1-yl)ethanoic acid;2-(3-Ethyl-4-oxo-3,4-dihydrophthalazin-1-yl)aceticacid

Chemical Property of (3-Ethyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-acetic acid

Chemical Property:

• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 232.08479225
• Heavy Atom Count: 17
• Complexity: 365

Purity/Quality:

98%min ^*data from raw suppliers

(3-Ethyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-acetic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: CCN1C(=O)C2=CC=CC=C2C(=N1)CC(=O)O

Technology Process of (3-Ethyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-acetic acid

There total 1 articles about (3-Ethyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-acetic 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:

phthalic anhydride (85-44-9) → 2-(3-ethyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid (28081-53-0)

Guidance literature:

Multi-step reaction with 5 steps

1.1: potassium acetate / 0.33 h / 140 °C

2.1: hydrazine hydrate / ethanol / 6 h / 85 °C

3.1: thionyl chloride / 6 h / 75 °C

4.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.08 h / 0 °C

4.2: 2 h / 20 °C

5.1: lithium hydroxide monohydrate / methanol; water / 2 h / 20 °C

With thionyl chloride; lithium hydroxide monohydrate; potassium acetate; sodium hydride; hydrazine hydrate; In methanol; ethanol; water; N,N-dimethyl-formamide; mineral oil;

DOI:10.1021/acs.jmedchem.1c01066

Reference yield:

4-chloro-5-(trifluoromethoxy)benzene-1,2-diamine (156425-08-0) + 2-(3-ethyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid (28081-53-0) → C19H16ClF3N4O3 + C19H16ClF3N4O3

Guidance literature:

With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 0 - 20 ℃;

DOI:10.1021/acs.jmedchem.1c01066

upstream raw materials:

phthalic anhydride

Refernces