2-(3-(Trifluoromethyl)benzamido)acetic acid

Base Information

• Chemical Name: 2-(3-(Trifluoromethyl)benzamido)acetic acid
• CAS No.: 17794-48-8
• Molecular Formula: C10H8 F3 N O3
• Molecular Weight: 247.174
• Hs Code.: 2924299090
• European Community (EC) Number: 665-033-0
• UNII: 3V73MQJ4RY
• DSSTox Substance ID: DTXSID00939008
• Nikkaji Number: J533.273G
• Wikidata: Q27258078
• ChEMBL ID: CHEMBL1429446
• Mol file: 17794-48-8.mol

Synonyms:3-TFMH;3-trifluoromethyl-hippuric acid;3-trifluoromethylhippurate

Chemical Property of 2-(3-(Trifluoromethyl)benzamido)acetic acid

Chemical Property:

• Vapor Pressure: 3.57E-07mmHg at 25°C
• Melting Point: 134-138°C
• Boiling Point: 401.7°Cat760mmHg
• Flash Point: 196.7°C
• PSA: 66.40000
• Density: 1.417g/cm³
• LogP: 1.91070
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 247.04562760
• Heavy Atom Count: 17
• Complexity: 304

Purity/Quality:

99% ^*data from raw suppliers

2-(3-(Trifluoromethyl)benzamido)aceticAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=O)NCC(=O)O

Technology Process of 2-(3-(Trifluoromethyl)benzamido)acetic acid

There total 2 articles about 2-(3-(Trifluoromethyl)benzamido)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: 95.0%

3-(Trifluoromethyl)benzoyl chloride (2251-65-2) + glycine (56-40-6,18875-39-3,25718-94-9) → m-trifluoromethylhippuric acid (17794-48-8)

Guidance literature:

3-(Trifluoromethyl)benzoyl chloride; glycine; With sodium hydroxide; In acetonitrile; at 4 - 6 ℃; for 2.5h;

With hydrogenchloride; In water; acetonitrile; at 0 - 6 ℃; for 1.5h; pH=3;

Reference yield:

→ m-trifluoromethylhippuric acid (17794-48-8)

Guidance literature:

Stoffwechselprodukt von Fenfluoramin;

DOI:10.1002/jps.2600570717

Reference yield: 96.0%

m-trifluoromethylhippuric acid (17794-48-8) + 3(S)-(tert-butoxycarbonylamino)pyrrolidine (122536-76-9,140629-77-2) → tert-butyl [(S)-1-({[3-(Trifluoromethyl)benzoyl]amino}acetyl)pyrrolidin-3-yl]carbamate (857650-89-6)

Guidance literature:

With (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; triethylamine; In DMF (N,N-dimethyl-formamide); at 0 - 20 ℃;

upstream raw materials:

3-(Trifluoromethyl)benzoyl chloride

glycine

Downstream raw materials:

N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

(S)-1-(4-chlorobenzyl)-3-[N-{3-(trifluoromethyl)benzoyl}glycyl]aminopyrrolidine

trans-N-[(4-hydroxy-cyclohexylcarbamoyl)-methyl]-3-trifluoromethyl-benzamide

{(1R,3R,4S)-3-(3-methyl-butyl)-4-[2-(3-trifluoromethyl-benzoylamino)-acetylamino]-cyclohexyl}-carbamic acid tert-butyl ester