Ochratoxin A-d5

Base Information

• Chemical Name: Ochratoxin A-d5
• CAS No.: 666236-28-8
• Molecular Formula: C20H18ClNO6
• Molecular Weight: 403.81302
• European Community (EC) Number: 688-545-6
• Nikkaji Number: J1.986.355G
• Mol file: 666236-28-8.mol

Synonyms:Ochratoxin A-d5;666236-28-8;HY-N6788S1;CS-0627793

Chemical Property of Ochratoxin A-d5

Chemical Property:

• Melting Point: 112-113 °C
• Flash Point: 2℃
• PSA: 112.93000
• LogP: 2.96360
• Storage Temp.: ?20°C
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 408.1136487
• Heavy Atom Count: 28
• Complexity: 608

Purity/Quality:

NLT 98% ^*data from raw suppliers

OchratoxinA-d5 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: F,Xn
• Statements: 11-20/21/22-36
• Safety Statements: 16-26-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)Cl
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])C[C@@H](C(=O)O)NC(=O)C2=CC(=C3C[C@H](OC(=O)C3=C2O)C)Cl)[2H])[2H]
• Uses: Labelled Ochratoxin A (O148500). Ochratoxins are toxic metabolites from Aspergillus orchraceus.

Technology Process of Ochratoxin A-d5

There total 1 articles about Ochratoxin A-d5 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: 47.0%

tert-butyl N-((5-chloro-8-hydroxy-3-methyl-1-oxoisochroman-7-yl)carbonyl)-L-d5-phenylalaninate → (+)-N-(((3S)-5-chloro-8-hydroxy-3-methyl-1-oxoisochroman-7-yl)carbonyl)-L-d5-phenylalanine (1177316-02-7) + (-)-N-(((3R)-5-chloro-8-hydroxy-3-methyl-1-oxoisochroman-7-yl)carbonyl)-L-d5-phenylalanine (666236-28-8)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 20 ℃; for 6h; Inert atmosphere;

DOI:10.1055/s-0028-1088076

Refernces