Ethyl 1,3-benzodioxole-2-carboxylate
TL;DR: Ethyl 1,3-benzodioxole-2-carboxylate (CAS 831-45-8) is a chemical compound with molecular formula C10H10O4 and molecular weight 194.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 1,3-benzodioxole-2-carboxylate
Also Known As: Ethyl 1,3-benzodioxole-2-carboxylate, ethyl benzo[1,3]dioxole-2-carboxylate, Ethyl 1,3-benzodioxole-2-carboxylate #, 1,3-benzodioxole-2-carboxylic acid ethyl ester, 1,3-Benzodioxole-2-carboxylic acid, ethyl ester
| Molecular Formula | C10H10O4 |
|---|---|
| Molecular Weight | 194.06 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 44.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 194.0579 |
| Heavy Atoms | 14 |
| Complexity | 202.0 |
Chemical Identifiers
| CAS Number | 831-45-8 |
|---|---|
| SMILES | CCOC(=O)C1OC2=CC=CC=C2O1 |
| InChIKey | ULDKJANEMUWLHC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 1,3-benzodioxole-2-carboxylate (CAS 831-45-8), with molecular formula C10H10O4 and molecular weight 194.06 g/mol. IUPAC: ethyl 1,3-benzodioxole-2-carboxylate.
Chemical Property Profile of Ethyl 1,3-benzodioxole-2-carboxylate
Property Insights of Ethyl 1,3-benzodioxole-2-carboxylate
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 1,3-benzodioxole-2-carboxylate. With a topological polar surface area (TPSA) of 44.8 Ų, Ethyl 1,3-benzodioxole-2-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 1,3-benzodioxole-2-carboxylate has 0 hydrogen bond donor(s) and 4 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 Ethyl 1,3-benzodioxole-2-carboxylate?
The CAS number of Ethyl 1,3-benzodioxole-2-carboxylate is 831-45-8.
What is the molecular formula of Ethyl 1,3-benzodioxole-2-carboxylate?
The molecular formula of Ethyl 1,3-benzodioxole-2-carboxylate is C10H10O4.
What is the molecular weight of Ethyl 1,3-benzodioxole-2-carboxylate?
The molecular weight of Ethyl 1,3-benzodioxole-2-carboxylate is 194.06 g/mol.
Where can I buy Ethyl 1,3-benzodioxole-2-carboxylate?
You can request a quote for Ethyl 1,3-benzodioxole-2-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 1,3-benzodioxole-2-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 1,3-benzodioxole-2-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.