Bentiromide

Base Information

• Chemical Name: Bentiromide
• CAS No.: 37106-97-1
• Molecular Formula: C23H20 N2 O5
• Molecular Weight: 404.422
• Hs Code.: 2924299090
• European Community (EC) Number: 253-349-8
• UNII: 239IF5W61J
• DSSTox Substance ID: DTXSID2048377
• Nikkaji Number: J3.184D
• Wikipedia: Bentiromide
• Wikidata: Q793082
• NCI Thesaurus Code: C65252
• Metabolomics Workbench ID: 42863
• ChEMBL ID: CHEMBL1200368
• Mol file: 37106-97-1.mol

Synonyms:bentiromide;benzoyl-tyrosyl-PABA;N-benzoyl-L-tyrosyl-p-aminobenzoic acid;N-benzoyl-L-tyrosyl-PABA;PABA-peptide

Chemical Property of Bentiromide

Chemical Property:

• Vapor Pressure: 8.46E-27mmHg at 25°C
• Melting Point: 240-242°
• Refractive Index: 1.6300 (estimate)
• Boiling Point: 797.1°Cat760mmHg
• PKA: 4.27±0.10(Predicted)
• Flash Point: 435.9°C
• PSA: 115.73000
• Density: 1.367g/cm³
• LogP: 3.53410
• Storage Temp.: Store at RT.
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 404.13722174
• Heavy Atom Count: 30
• Complexity: 588

Purity/Quality:

99%+, ^*data from raw suppliers

Bz-Tyr-4-Abz-OH ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC3=CC=C(C=C3)C(=O)O
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)NC3=CC=C(C=C3)C(=O)O
• Uses: Diagnostic aid (pancreas function determination).
• Therapeutic Function: Diagnostic aid (pancreatic function)

Technology Process of Bentiromide

There total 1 articles about Bentiromide 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:

→ bentiromide (37106-97-1)

Guidance literature:

L-Tyrosin, 1) Benzoylchlorid, 2) Aminobenzoesaeure;

Reference yield: 71.0%

bentiromide (37106-97-1) → N-Benzoyl-L-tyrosyl-4-amino-2-hydroxybenzoesaeure (38219-67-9)

Guidance literature:

With oxygen; potassium acetate; palladium diacetate; C₁₉H₂₄N₂O; p-benzoquinone; In N,N-dimethyl-formamide; at 110 ℃; for 24h; under 760.051 Torr; regioselective reaction;

DOI:10.1126/science.abg2362

Downstream raw materials:

N-Benzoyl-L-tyrosyl-4-amino-2-hydroxybenzoesaeure