Oxamflatin

Base Information

• Chemical Name: Oxamflatin
• CAS No.: 151720-43-3
• Molecular Formula: C17H14 N2 O4 S
• Molecular Weight: 342.375
• NSC Number: 729360
• DSSTox Substance ID: DTXSID40417739
• Nikkaji Number: J739.863H,J747.980H
• Wikidata: Q27455909
• NCI Thesaurus Code: C1696
• ChEMBL ID: CHEMBL98245
• Mol file: 151720-43-3.mol

Synonyms:(2E)-5-(3-(phenylsulfonylamino)phenyl)pent-2-ene-4-ynohydroxamic acid;oxamflatin

Chemical Property of Oxamflatin

Chemical Property:

• Melting Point: 98-100°C
• PKA: 7.75±0.10(Predicted)
• Density: 1.44g/cm³
• Storage Temp.: 2-8°C
• Solubility.: DMSO: 13 mg/mL, soluble
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 342.06742811
• Heavy Atom Count: 24
• Complexity: 618

Purity/Quality:

97% ^*data from raw suppliers

Oxamflatin ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C#CC=CC(=O)NO
• Isomeric SMILES: C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C#C/C=C/C(=O)NO
• Uses: Histone deacetylase inhibitor. A cell-permeable, aromatic sulfonamide derivative with a hydroxamic acid group that potently inhibits mammalian HDAC by binding to the active site zinc.

Technology Process of Oxamflatin

There total 8 articles about Oxamflatin 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: 100.0%

→ oxamflatin (151720-43-3)

Guidance literature:

Reference yield:

iodo-3-(tert-butyloxycarbonylamino)benzene (143390-49-2) → oxamflatin (151720-43-3)

Guidance literature:

Multi-step reaction with 7 steps

1: 52 percent / Pd(PPh₃)4, CuI, Et₃N

2: DMSO, (COCl)2

3: NaH

6: NaOH

7: (COCl)2, NH₂OH*HCl

With sodium hydroxide; copper(l) iodide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; oxalyl dichloride; hydroxylamine hydrochloride; sodium hydride; dimethyl sulfoxide; triethylamine;

DOI:10.1021/jm960174k

Reference yield:

[3-(3-Oxo-prop-1-ynyl)-phenyl]-carbamic acid tert-butyl ester (151721-61-8) → oxamflatin (151720-43-3)

Guidance literature:

Multi-step reaction with 5 steps

1: NaH

4: NaOH

5: (COCl)2, NH₂OH*HCl

With sodium hydroxide; oxalyl dichloride; hydroxylamine hydrochloride; sodium hydride;

DOI:10.1021/jm960174k

upstream raw materials:

(E)-5-(3-Benzenesulfonylamino-phenyl)-pent-2-en-4-ynoic acid

iodo-3-(tert-butyloxycarbonylamino)benzene

[3-(3-Oxo-prop-1-ynyl)-phenyl]-carbamic acid tert-butyl ester

[3-(3-Hydroxy-prop-1-ynyl)-phenyl]-carbamic acid tert-butyl ester

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