Ochratoxin A methyl ester
TL;DR: Ochratoxin A methyl ester (CAS 16281-44-0) is a chemical compound with molecular formula C21H20ClNO6 and molecular weight 417.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate
Also Known As: Ochratoxin A methyl ester, Ochratoxin-A-methylester, Alanine, N-((5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-, methyl ester, l-, L-Phenylalanine, N-(((3R)-5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-, methyl ester, L-Phenylalanine, N-((5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-, methyl ester, (R)-
| Molecular Formula | C21H20ClNO6 |
|---|---|
| Molecular Weight | 417.10 g/mol |
| LogP | 5.1 |
| Topological Polar Surface Area | 102.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 417.0979 |
| Heavy Atoms | 29 |
| Complexity | 622.0 |
Chemical Identifiers
| CAS Number | 16281-44-0 |
|---|---|
| SMILES | C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OC)Cl |
| InChIKey | IHPSAIGCKPYNDR-BZNIZROVSA-N |
Product Overview
Ochratoxin A methyl ester (CAS 16281-44-0), with molecular formula C21H20ClNO6 and molecular weight 417.10 g/mol. IUPAC: methyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate.
Chemical Property Profile of Ochratoxin A methyl ester
Property Insights of Ochratoxin A methyl ester
The XLogP value of 5.1 indicates that Ochratoxin A methyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 102.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ochratoxin A methyl ester. Following Lipinski's Rule of Five, Ochratoxin A methyl ester has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ochratoxin A methyl ester?
The CAS number of Ochratoxin A methyl ester is 16281-44-0.
What is the molecular formula of Ochratoxin A methyl ester?
The molecular formula of Ochratoxin A methyl ester is C21H20ClNO6.
What is the molecular weight of Ochratoxin A methyl ester?
The molecular weight of Ochratoxin A methyl ester is 417.10 g/mol.
Where can I buy Ochratoxin A methyl ester?
You can request a quote for Ochratoxin A methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ochratoxin A methyl ester?
Yes, KEHONG BIO provides custom synthesis services for Ochratoxin A methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.