6-Iodo-2-methyl-4H-3,1-benzoxazin-4-one

Base Information

• Chemical Name: 6-Iodo-2-methyl-4H-3,1-benzoxazin-4-one
• CAS No.: 40889-40-5
• Molecular Formula: C9H6INO2
• Molecular Weight: 287.057
• DSSTox Substance ID: DTXSID70358782
• Wikidata: Q82139622
• Mol file: 40889-40-5.mol

Synonyms:6-Iodo-2-methyl-4H-3,1-benzoxazin-4-one;40889-40-5;6-iodo-2-methyl-3,1-benzoxazin-4-one;SCHEMBL3539033;DTXSID70358782;SDORUMRUSQLRFM-UHFFFAOYSA-N;6-iodo-2 methyl-4h-3,1-benzoxazine-4-one;FT-0742806;6-Iodo-2-methyl-4H-benzo[d][1,3]oxazin-4-one

Chemical Property of 6-Iodo-2-methyl-4H-3,1-benzoxazin-4-one

Chemical Property:

• PSA: 43.10000
• LogP: 2.10100
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 286.94433
• Heavy Atom Count: 13
• Complexity: 264

Purity/Quality:

97% ^*data from raw suppliers

4H-3,1-BENZOXAZIN-4-ONE, 6-IODO-2-METHYL- 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC2=C(C=C(C=C2)I)C(=O)O1

Technology Process of 6-Iodo-2-methyl-4H-3,1-benzoxazin-4-one

There total 4 articles about 6-Iodo-2-methyl-4H-3,1-benzoxazin-4-one 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: 90.0%

acetic anhydride (108-24-7) + 2-amino-5-iodobenzoic acid (5326-47-6) → 6-iodo-2-methylbenzo[d][1,3]oxazin-4-one (40889-40-5)

Guidance literature:

at 100 ℃; for 1h;

DOI:10.1016/j.tet.2007.01.050

Reference yield:

2-amino-5-iodobenzoic acid (5326-47-6) → 6-iodo-2-methylbenzo[d][1,3]oxazin-4-one (40889-40-5)

Guidance literature:

Multi-step reaction with 2 steps

1: pyridine / toluene / 6 h / 20 °C

2: acetic anhydride / 3 h / Reflux

With pyridine; acetic anhydride; In toluene;

DOI:10.1002/ardp.201400065

Reference yield:

anthranilic acid (118-92-3,159201-01-1,50816-84-7,80206-34-4,104809-47-4) → 6-iodo-2-methylbenzo[d][1,3]oxazin-4-one (40889-40-5)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium hydroxide; iodine; acetic acid / water

2: Reflux

With iodine; acetic acid; potassium hydroxide; In water;

DOI:10.1007/s00044-016-1552-8

upstream raw materials:

acetic anhydride

2-amino-5-iodobenzoic acid

5-iodo-N-acetylanthranilic acid

anthranilic acid

Downstream raw materials:

6-Iodo-2-methyl-3-(1-methyl-2-phenyl-ethyl)-3H-quinazolin-4-one

3-anilino-2-methyl-6-iodoquinazolin-4(3H)-one

6-Iodo-2-methyl-3-(4-nitro-phenylamino)-3H-quinazolin-4-one

6-Iodo-2-methyl-3-o-tolylamino-3H-quinazolin-4-one