Ochratoxin B ethyl ester
TL;DR: Ochratoxin B ethyl ester (CAS 18420-71-8) is a chemical compound with molecular formula C22H23NO6 and molecular weight 397.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[(8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-phenylpropanoate
Also Known As: Ochratoxin B ethyl ester, J3.152.377J, o-chlorophenyltrimethylsilyloxymalonic acid dinitrile, ethyl 2-[(8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-phenylpropanoate, L-Phenylalanine, N-((3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-, ethyl ester, (R)-
| Molecular Formula | C22H23NO6 |
|---|---|
| Molecular Weight | 397.15 g/mol |
| LogP | 4.8 |
| Topological Polar Surface Area | 102.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 397.15253 |
| Heavy Atoms | 29 |
| Complexity | 602.0 |
Chemical Identifiers
| CAS Number | 18420-71-8 |
|---|---|
| SMILES | CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O |
| InChIKey | XXAVUHHKDMGGBR-UHFFFAOYSA-N |
Product Overview
Ochratoxin B ethyl ester (CAS 18420-71-8), with molecular formula C22H23NO6 and molecular weight 397.15 g/mol. IUPAC: ethyl 2-[(8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-phenylpropanoate.
Chemical Property Profile of Ochratoxin B ethyl ester
Property Insights of Ochratoxin B ethyl ester
The XLogP value of 4.8 indicates that Ochratoxin B ethyl 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 B ethyl ester. Following Lipinski's Rule of Five, Ochratoxin B ethyl ester has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ochratoxin B ethyl ester?
The CAS number of Ochratoxin B ethyl ester is 18420-71-8.
What is the molecular formula of Ochratoxin B ethyl ester?
The molecular formula of Ochratoxin B ethyl ester is C22H23NO6.
What is the molecular weight of Ochratoxin B ethyl ester?
The molecular weight of Ochratoxin B ethyl ester is 397.15 g/mol.
Where can I buy Ochratoxin B ethyl ester?
You can request a quote for Ochratoxin B ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ochratoxin B ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Ochratoxin B ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.