T-2 toxin tetraol

Base Information

• Chemical Name: T-2 toxin tetraol
• CAS No.: 34114-99-3
• Molecular Formula: C15H22 O6
• Molecular Weight: 298.33158
• Hs Code.: 38220090
• European Community (EC) Number: 621-631-3
• UNII: Z00UFS2AP1
• Nikkaji Number: J23.685C
• Wikidata: Q105370319
• Metabolomics Workbench ID: 123590
• ChEMBL ID: CHEMBL152377
• Mol file: 34114-99-3.mol

Synonyms:T-2 tetraol

Chemical Property of T-2 toxin tetraol

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 515.2°Cat760mmHg
• PKA: 13.68±0.70(Predicted)
• Flash Point: 265.4°C
• PSA: 102.68000
• Density: 1.48g/cm³
• LogP: -1.04590
• Storage Temp.: −20°C
• Solubility.: Acetonitrile (Slightly), Methanol (Slightly)
• XLogP3: -2.1
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 298.14163842
• Heavy Atom Count: 21
• Complexity: 520

Purity/Quality:

99% ^*data from raw suppliers

T2Tetraol ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T+,Xn,F
• Statements: 26/27/28-36/37/38-36-20/21/22-11
• Safety Statements: 22-36/37/39-45-36/37-16

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)O)C)CO
• Isomeric SMILES: CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)CO
• Uses: T2 Tetraol is a type A trichothecene mycotoxin.

Technology Process of T-2 toxin tetraol

There total 1 articles about T-2 toxin tetraol 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:

C24H34O9 (20181-53-7,21259-20-1,42461-85-8,115589-76-9,118204-87-8) → C15H22O6 (34114-99-3,97232-30-9,118204-86-7)

Guidance literature:

alkaline hydrolysis;

DOI:10.1271/bbb.56.523

Reference yield: 34.0%

T-2 tetraol (34114-99-3) + 4-chlorobenzoyl chloride (586-75-4) → C43H34Br4O10 (106325-58-0)

Guidance literature:

With dmap; In pyridine; at 65 ℃;

DOI:10.1016/S0040-4020(01)90546-0

Reference yield:

T-2 tetraol (34114-99-3) → 4β,8α-Diacetoxy-3α,15-dihydroxy-12,13-epoxytrichothec-9-ene (65180-29-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 97 percent / N-bromosuccinimide / acetonitrile / Ambient temperature

2: 84 percent

3: 18 percent / Zn(Ag) / tetrahydrofuran; ethanol / 16 h / Heating

With N-Bromosuccinimide; silver; zinc; In tetrahydrofuran; ethanol; acetonitrile;

DOI:10.1021/jm00123a008

upstream raw materials:

C₂₄H₃₄O₉

Downstream raw materials:

C₄₃H₃₄Br₄O₁₀

4β,8α-Diacetoxy-3α,15-dihydroxy-12,13-epoxytrichothec-9-ene

Refernces