Diethyl 5-(hydroxymethyl)isophthalate
TL;DR: Diethyl 5-(hydroxymethyl)isophthalate (CAS 181425-91-2) is a chemical compound with molecular formula C13H16O5 and molecular weight 252.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate
Also Known As: Diethyl 5-(hydroxymethyl)isophthalate, Maybridge3_000660, diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate, diethyl-5-(hydroxymethyl)-isophthalate, Diethyl 5-(hydroxymethyl)isophthalate #
| Molecular Formula | C13H16O5 |
|---|---|
| Molecular Weight | 252.10 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 72.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 252.09978 |
| Heavy Atoms | 18 |
| Complexity | 263.0 |
Chemical Identifiers
| CAS Number | 181425-91-2 |
|---|---|
| SMILES | CCOC(=O)C1=CC(=CC(=C1)CO)C(=O)OCC |
| InChIKey | AMRPMZYDTZVKTP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Diethyl 5-(hydroxymethyl)isophthalate (CAS 181425-91-2), with molecular formula C13H16O5 and molecular weight 252.10 g/mol. IUPAC: diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate.
Chemical Property Profile of Diethyl 5-(hydroxymethyl)isophthalate
Property Insights of Diethyl 5-(hydroxymethyl)isophthalate
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diethyl 5-(hydroxymethyl)isophthalate. The TPSA of 72.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Diethyl 5-(hydroxymethyl)isophthalate. Following Lipinski's Rule of Five, Diethyl 5-(hydroxymethyl)isophthalate has 1 hydrogen bond donor(s) and 5 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 Diethyl 5-(hydroxymethyl)isophthalate?
The CAS number of Diethyl 5-(hydroxymethyl)isophthalate is 181425-91-2.
What is the molecular formula of Diethyl 5-(hydroxymethyl)isophthalate?
The molecular formula of Diethyl 5-(hydroxymethyl)isophthalate is C13H16O5.
What is the molecular weight of Diethyl 5-(hydroxymethyl)isophthalate?
The molecular weight of Diethyl 5-(hydroxymethyl)isophthalate is 252.10 g/mol.
Where can I buy Diethyl 5-(hydroxymethyl)isophthalate?
You can request a quote for Diethyl 5-(hydroxymethyl)isophthalate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl 5-(hydroxymethyl)isophthalate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl 5-(hydroxymethyl)isophthalate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.