1,3-Benzodioxole-5-carboxylic acid
TL;DR: 1,3-Benzodioxole-5-carboxylic acid (CAS 94-53-1) is a chemical compound with molecular formula C8H6O4 and molecular weight 166.02661 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1,3-benzodioxole-5-carboxylic acid
Also Known As: PIPERONYLIC ACID, 1,3-Benzodioxole-5-carboxylic acid, Heliotropic acid, Benzo[d][1,3]dioxole-5-carboxylic acid, heliotropicacid
Application Areas
Top 5 of 16 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C8H6O4 |
| Molecular Weight | 166.02661 g/mol |
| XLogP | 0.4 |
| Topological Polar Surface Area (TPSA) | 55.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 166.02661 Da |
| Heavy Atoms | 12 |
| Complexity | 191.0 |
| Melting Point | 229 °C |
| SMILES | C1OC2=C(O1)C=C(C=C2)C(=O)O |
| InChIKey | VDVJGIYXDVPQLP-UHFFFAOYSA-N |
Product Description
Applications: 1,3-Benzodioxole-5-carboxylic acid is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies 1,3-Benzodioxole-5-carboxylic acid (CAS 94-53-1) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
A heterocyclic building block supplied by CoreyChem, 1,3-Benzodioxole-5-carboxylic acid (CAS 94-53-1) has the molecular formula C8H6O4 and a molecular weight of 166.03 g/mol. It is also known as PIPERONYLIC ACID and 1,3-Benzodioxole-5-carboxylic acid.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of 1,3-Benzodioxole-5-carboxylic acid
Property Insights of 1,3-Benzodioxole-5-carboxylic acid
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Benzodioxole-5-carboxylic acid. With a topological polar surface area (TPSA) of 55.8 Ų, 1,3-Benzodioxole-5-carboxylic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Benzodioxole-5-carboxylic acid has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 1,3-Benzodioxole-5-carboxylic acid?
The CAS number of 1,3-Benzodioxole-5-carboxylic acid is 94-53-1.
What is the molecular formula of 1,3-Benzodioxole-5-carboxylic acid?
The molecular formula of 1,3-Benzodioxole-5-carboxylic acid is C8H6O4.
What is the molecular weight of 1,3-Benzodioxole-5-carboxylic acid?
The molecular weight of 1,3-Benzodioxole-5-carboxylic acid is 166.02661 g/mol.
What are the applications of 1,3-Benzodioxole-5-carboxylic acid?
1,3-Benzodioxole-5-carboxylic acid is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies...
Where can I buy 1,3-Benzodioxole-5-carboxylic acid?
You can request a quote for 1,3-Benzodioxole-5-carboxylic acid directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1,3-Benzodioxole-5-carboxylic acid?
Yes, CoreyChem provides custom synthesis services for 1,3-Benzodioxole-5-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.