3-(6-Chloro-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-propionic acid

Base Information

• Chemical Name: 3-(6-Chloro-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-propionic acid
• CAS No.: 351003-03-7
• Molecular Formula: C₁₁H₁₀ClNO₄
• Molecular Weight: 255.658
• Hs Code.: 2934999090
• European Community (EC) Number: 672-565-7
• Wikidata: Q106902816
• Pharos Ligand ID: XQ7BLVX7U1MU
• ChEMBL ID: CHEMBL4100173
• Mol file: 351003-03-7.mol

Synonyms:351003-03-7;3-(6-Chloro-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-propionic acid;3-(6-chloro-2h-1,4-benzoxazin-3(4h)-one-4-yl)propionic acid;3-(6-Chloro-3-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl)propanoic acid;6-Chloro-2,3-dihydro-3-oxo-4H-1,4-benzoxazine-4-propanoic acid;3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid;CHEMBL4100173;6-chloro-2,3-dihydro-3-oxo-4h-1,4-benzoxazine-4-propionic acid;3-(6-Chloro-2H-1,4-benzoxazin-3(4H)-one-4-yl)-propionic acid;6-Chloro-2,3-dihydro-3-oxo-4 H -1,4-benzoxazine-4-propionic acid;SCHEMBL18259130;HMS1699N07;BDBM50238007;MFCD03424566;STK317890;AKOS000103214;FS-4292;CS-0197179;E78500;6-CHLORO-2 3-DIHYDRO-3-OXO-4H-1 4-BENZO&;3-(6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoic acid

Chemical Property of 3-(6-Chloro-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-propionic acid

Chemical Property:

• Vapor Pressure: 7.98E-14mmHg at 25°C
• Melting Point: 146-149 °C(lit.)
• Refractive Index: 1.593
• Boiling Point: 569.9°Cat760mmHg
• PKA: 4.28±0.10(Predicted)
• Flash Point: 298.4°C
• PSA: 66.84000
• Density: 1.456g/cm³
• LogP: 1.60510
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 255.0298355
• Heavy Atom Count: 17
• Complexity: 323

Purity/Quality:

99% ^*data from raw suppliers

3-(6-Chloro-2H-1,4-benzoxazin-3(4H)-one-4-yl)propionicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCC(=O)O

Technology Process of 3-(6-Chloro-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-propionic acid

There total 2 articles about 3-(6-Chloro-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-propionic 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:

3-(6-chloro-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-propionic acid ethyl ester (475469-72-8) → 3-(6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoic acid (351003-03-7)

Guidance literature:

With water; lithium hydroxide; In tetrahydrofuran; at 60 ℃; for 12h;

DOI:10.1002/cmdc.201800739

Reference yield:

6-chloro-2H-1,4-benzoxazin-3(4H)-one (7652-29-1) → 3-(6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoic acid (351003-03-7)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / N,N-dimethyl-formamide / 8 h / 80 °C

2: lithium hydroxide; water / tetrahydrofuran / 12 h / 60 °C

With water; potassium carbonate; lithium hydroxide; In tetrahydrofuran; N,N-dimethyl-formamide;

DOI:10.1002/cmdc.201800739

Reference yield:

piperazine-1-carboxylic acid phenyl amide (115994-87-1) + 3-(6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoic acid (351003-03-7) → 4-(3-(6-chloro-3-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl)propanoyl)-N-phenylpiperazine-1-carboxamide

Guidance literature:

With 6-chloro-3-((dimethylamino)(dimethyliminio)methyl)-1H-benzo[d][1,2,3]triazol-3-ium-1-olatehexafluorophosphate(V); N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; at 20 ℃;

DOI:10.1002/cmdc.201800739

upstream raw materials:

3-(6-chloro-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-propionic acid ethyl ester

6-chloro-2H-1,4-benzoxazin-3(4H)-one