(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid

Base Information

• Chemical Name: (3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
• CAS No.: 106660-11-1
• Molecular Formula: C₁₀H₉NO₄
• Molecular Weight: 207.186
• Hs Code.: 2934999090
• European Community (EC) Number: 625-167-2
• DSSTox Substance ID: DTXSID20382714
• ChEMBL ID: CHEMBL4460671
• Mol file: 106660-11-1.mol

Synonyms:106660-11-1;(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid;2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid;(3-Oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl)-acetic acid;2-(3-Oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)acetic acid;2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid;3,4-Dihydro-3-oxo-2H-(1,4)-benzoxazin-2-yl-acetic acid;MFCD00574012;2H-1,4-Benzoxazine-2-aceticacid, 3,4-dihydro-3-oxo-;ChemDiv3_010605;MLS004820286;SCHEMBL5670842;CHEMBL4460671;DTXSID20382714;HMS1503C01;HMS3443A12;BBL028771;CCG-31011;STK932673;STL371908;AKOS000118216;AKOS005662472;AKOS016041951;IDI1_028163;SMR002152099;VS-08960;CS-0119961;FT-0681754;EN300-12102;D95581;(3-hydroxy-2H-1,4-benzoxazin-2-yl)acetic acid;AN-829/25059004;J-001623;Z57983005;3 4-DIHYDRO-3-OXO-2H-(1 4)-BENZOXAZIN-2&;2-(3-Oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)aceticacid;3,4-Dihydro-3-oxo-2H-(1,4)-benzoxazin-2-yl-acetic acid, 97%

Chemical Property of (3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid

Chemical Property:

• Vapor Pressure: 1.04E-10mmHg at 25°C
• Melting Point: 177-181 °C(lit.)
• Boiling Point: 497.3°Cat760mmHg
• Flash Point: 254.5°C
• PSA: 75.63000
• Density: g/cm³
• LogP: 0.99880
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 207.05315777
• Heavy Atom Count: 15
• Complexity: 279

Purity/Quality:

99% ^*data from raw suppliers

(3-Oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)aceticAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-43
• Safety Statements: 36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)NC(=O)C(O2)CC(=O)O

Technology Process of (3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid

There total 8 articles about (3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-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: 97.0%

maleic anhydride (108-31-6) + 2-amino-phenol (95-55-6) → (3'-oxo-3',4'-dihydro-2'H-1',4'-benzoxazin-2'-yl)acetic acid (106660-11-1)

Guidance literature:

In toluene; at 28 ℃;

Reference yield: 93.0%

4-((2-hydroxyphenyl) amino)-4-oxobut-2-enoic acid (83549-07-9,1161742-66-0) → (3'-oxo-3',4'-dihydro-2'H-1',4'-benzoxazin-2'-yl)acetic acid (106660-11-1)

Guidance literature:

4-((2-hydroxyphenyl) amino)-4-oxobut-2-enoic acid; With triethylamine; In 1,4-dioxane; at 20 ℃; for 12h; Reflux;

With hydrogenchloride; In water;

Reference yield: 93.0%

N-((R)-1-(3-methoxyphenyl)ethyl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-2-carboxamide (1400984-80-6) → (3'-oxo-3',4'-dihydro-2'H-1',4'-benzoxazin-2'-yl)acetic acid (106660-11-1)

Guidance literature:

With triethylamine; In 1,4-dioxane; at 20 ℃; for 12h; Reflux;

upstream raw materials:

maleic anhydride

2-amino-phenol

methanol

(2Z)-4-[(2-hydroxyphenyl)amino]-4-oxobut-2-enoic acid

Downstream raw materials:

(1R)-1-(naphthalen-1-yl)-N-(2-(4-(3-(trifluoromethyl)phenyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)ethyl)ethanamine monohydrochloride

(1R)-1-(naphthalen-1-yl)-N-(2-(4-(3-(trifluoromethyl)phenyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)ethyl)ethanamine