4-Chlorohippuric acid

Base Information

• Chemical Name: 4-Chlorohippuric acid
• CAS No.: 13450-77-6
• Molecular Formula: C9H8ClNO3
• Molecular Weight: 213.62
• Hs Code.: 2924299090
• European Community (EC) Number: 849-772-8
• UNII: 92HJ692NVA
• DSSTox Substance ID: DTXSID40158756
• Nikkaji Number: J578.934F
• Wikidata: Q27271504
• ChEMBL ID: CHEMBL462
• Mol file: 13450-77-6.mol

Synonyms:4-chlorobenzoylglycine;4-chlorohippuric acid;4-chlorohippuric acid, potassium salt;4-chlorohippuric acid, silver salt;4-chlorohippuric acid, sodium salt

Chemical Property of 4-Chlorohippuric acid

Chemical Property:

• Vapor Pressure: 3.74E-09mmHg at 25°C
• Melting Point: 144-146°C
• Boiling Point: 457.2 °C at 760 mmHg
• PKA: 3.43±0.10(Predicted)
• Flash Point: 230.3 °C
• PSA: 66.40000
• Density: 1.397g/cm³
• LogP: 1.54530
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Dichloromethane (Slightly, Heated), Methanol (Slightly)
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 213.0192708
• Heavy Atom Count: 14
• Complexity: 224

Purity/Quality:

99% ^*data from raw suppliers

4-ChlorohippuricAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)NCC(=O)O)Cl
• Uses: 4-Chlorohippuric Acid is a derivative of Hippuric Acid (H356700) and is the major metabolite in human urine.

Technology Process of 4-Chlorohippuric acid

There total 10 articles about 4-Chlorohippuric 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: 87.0%

N-(4-chloro)benzoyl glycine methyl ester (39735-52-9) → 4-chlorohippuric acid (13450-77-6)

Guidance literature:

With potassium hydroxide; In ethanol; at 20 ℃; for 0.5h;

DOI:10.1081/SCC-120003642

Reference yield: 82.0%

2-(4-Chloro-phenyl)-4-[1-dimethylamino-meth-(Z)-ylidene]-4H-oxazol-5-one → 4-chlorohippuric acid (13450-77-6)

Guidance literature:

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

Reference yield: 77.0%

2-aminoethanoic acid hydrochloride (6000-43-7) + 4-chloro-benzoyl chloride (122-01-0) → 4-chlorohippuric acid (13450-77-6)

Guidance literature:

With sodium hydroxide; at 20 ℃; for 2h;

upstream raw materials:

4-chloro-benzoyl chloride

glycine

2-(4-Chlorphenyl)-4,5-dihydro-1,3-oxazol-5-on

N-(4-chloro)benzoyl glycine methyl ester

Downstream raw materials:

2-(4-chloro-phenyl)-4-thiophen-2-ylmethylene-4H-oxazol-5-one

2-(4-chlorophenyl)-4-<(E)-1-ethoxyethylidene>-5-oxazolone

2-(4-chlorophenyl)-4-<(Z)-1-ethoxyethylidene>-5-oxazolone

glycine

Refernces

• 1、 Gu, Xiaoke,Zhang, Yinpeng,Zou, Yueting,Li, Xin,Guan, Mingyu,Zhou, Qingqing,Qiu, Jingying. "Synthesis and evaluation of new phenyl acrylamide derivatives as potent non-nucleoside anti-HBV agents". . . Retrieved 2020/12/09.
• 2、 Lagu, Bharat,Senaiar, Ramesh S.,Kluge, Arthur F.,Mallesh,Ramakrishna,Bhat, Raveendra,Patane, Michael A.. "Addressing hERG activity while maintaining favorable potency, selectivity and pharmacokinetic properties of PPARδ modulators". . . Retrieved 2020/01/03.