Benzyl thiophen-3-yl propanedioate
TL;DR: Benzyl thiophen-3-yl propanedioate (CAS 21080-93-3) is a chemical compound with molecular formula C14H12O4S and molecular weight 276.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-O-benzyl 3-O-thiophen-3-yl propanedioate
Also Known As: benzyl thiophen-3-yl propanedioate, Benzyl hydrogen 3-thienylmalonate, 3-thienylmalonic acid monobenzyl ester, 1-O-benzyl 3-O-thiophen-3-yl propanedioate, 2-Thiophen-3-yl-malonic acid monobenzyl ester
| Molecular Formula | C14H12O4S |
|---|---|
| Molecular Weight | 276.05 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 80.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 276.04562 |
| Heavy Atoms | 19 |
| Complexity | 313.0 |
Chemical Identifiers
| CAS Number | 21080-93-3 |
|---|---|
| SMILES | C1=CC=C(C=C1)COC(=O)CC(=O)OC2=CSC=C2 |
| InChIKey | HTYMOKZUHAKHLM-UHFFFAOYSA-N |
Product Overview
Benzyl thiophen-3-yl propanedioate (CAS 21080-93-3), with molecular formula C14H12O4S and molecular weight 276.05 g/mol. IUPAC: 1-O-benzyl 3-O-thiophen-3-yl propanedioate.
Chemical Property Profile of Benzyl thiophen-3-yl propanedioate
Property Insights of Benzyl thiophen-3-yl propanedioate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzyl thiophen-3-yl propanedioate. The TPSA of 80.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzyl thiophen-3-yl propanedioate. Following Lipinski's Rule of Five, Benzyl thiophen-3-yl propanedioate has 0 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 Benzyl thiophen-3-yl propanedioate?
The CAS number of Benzyl thiophen-3-yl propanedioate is 21080-93-3.
What is the molecular formula of Benzyl thiophen-3-yl propanedioate?
The molecular formula of Benzyl thiophen-3-yl propanedioate is C14H12O4S.
What is the molecular weight of Benzyl thiophen-3-yl propanedioate?
The molecular weight of Benzyl thiophen-3-yl propanedioate is 276.05 g/mol.
Where can I buy Benzyl thiophen-3-yl propanedioate?
You can request a quote for Benzyl thiophen-3-yl propanedioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzyl thiophen-3-yl propanedioate?
Yes, KEHONG BIO provides custom synthesis services for Benzyl thiophen-3-yl propanedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.