Cetraxate

Base Information

• Chemical Name: Cetraxate
• CAS No.: 34675-84-8
• Molecular Formula: C17H23 N O4
• Molecular Weight: 305.374
• Hs Code.: 2922509090
• UNII: 5VPA8CPF0N
• DSSTox Substance ID: DTXSID2040658,DTXSID60860400
• Nikkaji Number: J240.324B
• Wikipedia: Cetraxate
• Wikidata: Q5065694
• NCI Thesaurus Code: C79885
• Metabolomics Workbench ID: 50871
• ChEMBL ID: CHEMBL1187445,CHEMBL2448182
• Mol file: 34675-84-8.mol

Synonyms:4-(2-carboxyethyl)phenyl-trans-4-aminomethylcyclohexane carboxylate hydrochloride;cetraxate;cetraxate hydrochloride, (trans)-isomer;DV 1006

Chemical Property of Cetraxate

Chemical Property:

• Vapor Pressure: 4.67E-10mmHg at 25°C
• Melting Point: melts over a range of 200-280°
• Refractive Index: 1.5200 (estimate)
• Boiling Point: 480.9°Cat760mmHg
• PKA: 4.61±0.10(Predicted)
• Flash Point: 244.6°C
• PSA: 89.62000
• Density: 1.182g/cm³
• LogP: 3.07460
• Storage Temp.: 2-8°C
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 305.16270821
• Heavy Atom Count: 22
• Complexity: 369

Purity/Quality:

99% ^*data from raw suppliers

Cetraxate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)O
• Uses: Anti-ulcerative (gastrointestinal).

Technology Process of Cetraxate

There total 8 articles about Cetraxate 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:

4-aminomethyl-cyclohexanecarboxylic acid 4-(2-methoxycarbonyl-ethyl)-phenyl ester → 4-hydroxyphenylpropionic acid (501-97-3) + cetraxate (34675-84-8)

Guidance literature:

With Microbacterium sp. 7-1W cells; In water; at 30 ℃; pH=6.5 - 7.5;

DOI:10.1271/bbb.67.192

Reference yield:

3-(4-hydroxyphenyl)propionic acid benzyl ester (31770-76-0) → cetraxate (34675-84-8)

Guidance literature:

Multi-step reaction with 2 steps

1: Et₃N

2: H₂, AcOH / Pd-C

With hydrogen; acetic acid; triethylamine; palladium on activated charcoal;

DOI:10.1021/jm00273a011

Reference yield:

4-hydroxyphenylpropionic acid (501-97-3) → cetraxate (34675-84-8)

Guidance literature:

Multi-step reaction with 3 steps

1: aq. NaOH

2: Et₃N

3: H₂, AcOH / Pd-C

With sodium hydroxide; hydrogen; acetic acid; triethylamine; palladium on activated charcoal;

DOI:10.1021/jm00273a011

upstream raw materials:

4-Cyano-cyclohexanecarboxylic acid 4-(2-benzyloxycarbonyl-ethyl)-phenyl ester

4-(Benzyloxycarbonylamino-methyl)-cyclohexanecarboxylic acid 4-(2-benzyloxycarbonyl-ethyl)-phenyl ester

trans-4-(N-carbobenzyloxy)aminomethyl-1-cyclohexane carbonyl chloride

4-hydroxyphenylpropionic acid