1,3-Benzodioxole-2-propanoic acid, 2-methyl-, ethyl ester
TL;DR: 1,3-Benzodioxole-2-propanoic acid, 2-methyl-, ethyl ester (CAS 100612-91-7) is a chemical compound with molecular formula C13H16O4 and molecular weight 236.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-(2-methyl-1,3-benzodioxol-2-yl)propanoate
Also Known As: 1,3-Benzodioxole-2-propanoic acid, 2-methyl-, ethyl ester, J1.342.065C, ethyl 3-(2-methyl-2H-1,3-benzodioxol-2-yl)propanoate, ethyl 3-(2-methyl-1,3-benzodioxol-2-yl)propanoate, 2-Methyl-1,3-benzodioxole-2-propionic acid ethyl ester
| Molecular Formula | C13H16O4 |
|---|---|
| Molecular Weight | 236.10 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 44.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 236.10486 |
| Heavy Atoms | 17 |
| Complexity | 263.0 |
Chemical Identifiers
| CAS Number | 100612-91-7 |
|---|---|
| SMILES | CCOC(=O)CCC1(OC2=CC=CC=C2O1)C |
| InChIKey | CGEABACDMVJTFG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3-Benzodioxole-2-propanoic acid, 2-methyl-, ethyl ester (CAS 100612-91-7), with molecular formula C13H16O4 and molecular weight 236.10 g/mol. IUPAC: ethyl 3-(2-methyl-1,3-benzodioxol-2-yl)propanoate.
Chemical Property Profile of 1,3-Benzodioxole-2-propanoic acid, 2-methyl-, ethyl ester
Property Insights of 1,3-Benzodioxole-2-propanoic acid, 2-methyl-, ethyl ester
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Benzodioxole-2-propanoic acid, 2-methyl-, ethyl ester. With a topological polar surface area (TPSA) of 44.8 Ų, 1,3-Benzodioxole-2-propanoic acid, 2-methyl-, ethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Benzodioxole-2-propanoic acid, 2-methyl-, ethyl ester 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 1,3-Benzodioxole-2-propanoic acid, 2-methyl-, ethyl ester?
The CAS number of 1,3-Benzodioxole-2-propanoic acid, 2-methyl-, ethyl ester is 100612-91-7.
What is the molecular formula of 1,3-Benzodioxole-2-propanoic acid, 2-methyl-, ethyl ester?
The molecular formula of 1,3-Benzodioxole-2-propanoic acid, 2-methyl-, ethyl ester is C13H16O4.
What is the molecular weight of 1,3-Benzodioxole-2-propanoic acid, 2-methyl-, ethyl ester?
The molecular weight of 1,3-Benzodioxole-2-propanoic acid, 2-methyl-, ethyl ester is 236.10 g/mol.
Where can I buy 1,3-Benzodioxole-2-propanoic acid, 2-methyl-, ethyl ester?
You can request a quote for 1,3-Benzodioxole-2-propanoic acid, 2-methyl-, ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Benzodioxole-2-propanoic acid, 2-methyl-, ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Benzodioxole-2-propanoic acid, 2-methyl-, ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.