4-Nitrohippuric acid

Base Information

• Chemical Name: 4-Nitrohippuric acid
• CAS No.: 2645-07-0
• Molecular Formula: C9H8 N2 O5
• Molecular Weight: 224.173
• Hs Code.: 29242990
• European Community (EC) Number: 220-156-5
• NSC Number: 33334
• UNII: 9HIU46T98M
• DSSTox Substance ID: DTXSID8025759
• Nikkaji Number: J24.946G
• Wikidata: Q27272566
• ChEMBL ID: CHEMBL8682
• Mol file: 2645-07-0.mol

Synonyms:4-nitrohippuric acid;para-nitrohippuric acid

Chemical Property of 4-Nitrohippuric acid

Chemical Property:

• Appearance/Colour: YELLOW GRANULES
• Vapor Pressure: 4.11E-12mmHg at 25°C
• Melting Point: 131-133 °C(lit.)
• Refractive Index: 1.5570 (estimate)
• Boiling Point: 531.2°Cat760mmHg
• PKA: 3.31±0.10(Predicted)
• Flash Point: 275°C
• PSA: 112.22000
• Density: 1.467g/cm³
• LogP: 1.32330
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 224.04332136
• Heavy Atom Count: 16
• Complexity: 291

Purity/Quality:

97% ^*data from raw suppliers

4-NitrohippuricAcid ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)NCC(=O)O)[N+](=O)[O-]

Technology Process of 4-Nitrohippuric acid

There total 13 articles about 4-Nitrohippuric 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: 89.0%

4-nitro-benzoyl chloride (122-04-3) + glycine (56-40-6,18875-39-3,25718-94-9) → 4-nitrohippuric acid (2645-07-0)

Guidance literature:

With dodecyltrimethylammonium bromide; sodium carbonate; In tetrahydrofuran; Heating;

DOI:10.1081/SCC-100000582

Reference yield: 86.0%

4-[1-Dimethylamino-meth-(Z)-ylidene]-2-(4-nitro-phenyl)-4H-oxazol-5-one → 4-nitrohippuric acid (2645-07-0)

Guidance literature:

With sodium ethanolate; In ethanol; for 0.25h; Heating;

Reference yield: 83.0%

N-(2-hydroxyethyl)-4-nitrobenzamide (6640-65-9) → 4-nitrohippuric acid (2645-07-0)

Guidance literature:

With styrene oxide; (carbonyl)(chloro)(hydrido)tris(triphenylphosphine)ruthenium(II); In toluene; at 90 ℃; for 12h; Inert atmosphere;

DOI:10.1055/s-0032-1317676

upstream raw materials:

ethyl 2-(4-nitrobenzamido)acetate

4-nitro-benzoyl chloride

glycine

2-(4-nitro-phenyl)-4H-oxazol-5-one

Downstream raw materials:

p-Aminohippuric acid

4-nitro-N-(2-oxo-2-(phenylamino)ethyl)benzamide

2-(4-nitrophenyl)-4-(2-thienylmethylene)oxazol-5-one

4-(2,6-dimethyl-pyran-4-ylidene)-2-(4-nitro-phenyl)-4H-oxazol-5-one